Ethyl 2-[[2-[2-[(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Update Time: 2025-04-25 16:51:01

	Common Name	Ethyl 2-[[2-[2-[(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate	English Name	Ethyl 2-[[2-[2-[(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
	CAS NO.	N/A	Molecular Weight	593.7
	Density	N/A	Boiling Point	N/A
	Molecular Formula	C₂₆H₂₈FN₃O₆S₃	Melting Point	N/A
	MSDS	N/A	Flash Point	N/A
	Symbol	N/A	Signal Word	N/A

Properties

English Name	Ethyl 2-[[2-[2-[(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Molecular Formula	C26H28FN3O6S3
Molecular Weight	593.7
Exact Mass	593.11242730
LogP	5.40
Standard SMILES	C=CCn1c(=NC(=O)CS(=O)(=O)CC(=O)Nc2sc3c(c2C(=O)OCC)CCC(C)C3)sc2cc(F)ccc21
Canonical SMILES	CCOC(=O)C1=C(SC2=C1CCC(C2)C)NC(=O)CS(=O)(=O)CC(=O)N=C3N(C4=C(S3)C=C(C=C4)F)CC=C
Isomeric SMILES	CCOC(=O)C1=C(SC2=C1CCC(C2)C)NC(=O)CS(=O)(=O)CC(=O)N=C3N(C4=C(S3)C=C(C=C4)F)CC=C
Standard InChI Identifier	InChI=1S/C26H28FN3O6S3/c1-4-10-30-18-9-7-16(27)12-20(18)38-26(30)29-22(32)14-39(34,35)13-21(31)28-24-23(25(33)36-5-2)17-8-6-15(3)11-19(17)37-24/h4,7,9,12,15H,1,5-6,8,10-11,13-14H2,2-3H3,(H,28,31)
Standard InChI Key	MJELFPIOVNJVPX-UHFFFAOYSA-N
Compound Complexity	1100.00
computational chemistry	Hydrogen Bond Acceptor Count：9 Hydrogen Bond Donor Count：1 Rotatable Bond Count：10 Heavy Atom Count：39 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：593.11242730