2-[2-(Dimethylamino)ethyl]-4-[4-[4-[(6-nitro-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]-4-oxobutanoic acid
Update Time: 2025-04-25 16:33:36
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Common Name | 2-[2-(Dimethylamino)ethyl]-4-[4-[4-[(6-nitro-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]-4-oxobutanoic acid | English Name | 2-[2-(Dimethylamino)ethyl]-4-[4-[4-[(6-nitro-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]-4-oxobutanoic acid |
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| CAS NO. | N/A | Molecular Weight | 518.6 | |
| Density | N/A | Boiling Point | N/A | |
| Molecular Formula | C27H26N4O5S | Melting Point | N/A | |
| MSDS | N/A | Flash Point | N/A | |
| Symbol | N/A | Signal Word | N/A |
| English Name | 2-[2-(Dimethylamino)ethyl]-4-[4-[4-[(6-nitro-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]-4-oxobutanoic acid |
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| Molecular Formula | C27H26N4O5S |
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| Molecular Weight | 518.6 |
| Exact Mass | 518.16239112 |
| LogP | 3.00 |
| Standard SMILES | CN(C)CCC(CC(=O)c1ccc(-c2ccc(Nc3nc4ccc([N+](=O)[O-])cc4s3)cc2)cc1)C(=O)O |
| Canonical SMILES | CN(C)CCC(CC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)NC3=NC4=C(S3)C=C(C=C4)[N+](=O)[O-])C(=O)O |
| Isomeric SMILES | CN(C)CCC(CC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)NC3=NC4=C(S3)C=C(C=C4)[N+](=O)[O-])C(=O)O |
| Standard InChI Identifier | InChI=1S/C27H26N4O5S/c1-30(2)14-13-20(26(33)34)15-24(32)19-5-3-17(4-6-19)18-7-9-21(10-8-18)28-27-29-23-12-11-22(31(35)36)16-25(23)37-27/h3-12,16,20H,13-15H2,1-2H3,(H,28,29)(H,33,34) |
| Standard InChI Key | RMFNPVMJUAXGIA-UHFFFAOYSA-N |
| Compound Complexity | 792.00 |
| computational chemistry | Hydrogen Bond Acceptor Count：9 Hydrogen Bond Donor Count：2 Rotatable Bond Count：10 Heavy Atom Count：37 Total Chiral Atom Count：1 Defined Chiral Atom Count：0 Undefined Chiral Atom Count：1 Total Chiral Bond Count：0 Defined Chiral Bond Count：0 Undefined Chiral Bond Count：0 Isotope Atom Count：0 Covalent Unit Count：1 Tautomer Count：-1 Monoisotopic Mass：518.16239112 |