methyl 2-[[(2S)-2-[(4S)-2,5-dioxo-4-phenylimidazolidin-1-yl]-3-naphthalen-2-ylpropanoyl]amino]-1,3-thiazole-4-carboxylate

Update Time: 2025-04-25 16:33:36

	Common Name	methyl 2-[[(2S)-2-[(4S)-2,5-dioxo-4-phenylimidazolidin-1-yl]-3-naphthalen-2-ylpropanoyl]amino]-1,3-thiazole-4-carboxylate	English Name	methyl 2-[[(2S)-2-[(4S)-2,5-dioxo-4-phenylimidazolidin-1-yl]-3-naphthalen-2-ylpropanoyl]amino]-1,3-thiazole-4-carboxylate
	CAS NO.	N/A	Molecular Weight	514.6
	Density	N/A	Boiling Point	N/A
	Molecular Formula	C₂₇H₂₂N₄O₅S	Melting Point	N/A
	MSDS	N/A	Flash Point	N/A
	Symbol	N/A	Signal Word	N/A

Properties

English Name	methyl 2-[[(2S)-2-[(4S)-2,5-dioxo-4-phenylimidazolidin-1-yl]-3-naphthalen-2-ylpropanoyl]amino]-1,3-thiazole-4-carboxylate

Molecular Formula	C27H22N4O5S
Molecular Weight	514.6
Exact Mass	514.13109099
LogP	4.50
Standard SMILES	COC(=O)c1csc(NC(=O)C(Cc2ccc3ccccc3c2)N2C(=O)NC(c3ccccc3)C2=O)n1
Canonical SMILES	COC(=O)C1=CSC(=N1)NC(=O)C(CC2=CC3=CC=CC=C3C=C2)N4C(=O)C(NC4=O)C5=CC=CC=C5
Isomeric SMILES	COC(=O)C1=CSC(=N1)NC(=O)[C@H](CC2=CC3=CC=CC=C3C=C2)N4C(=O)[C@@H](NC4=O)C5=CC=CC=C5
Standard InChI Identifier	InChI=1S/C27H22N4O5S/c1-36-25(34)20-15-37-26(28-20)30-23(32)21(14-16-11-12-17-7-5-6-10-19(17)13-16)31-24(33)22(29-27(31)35)18-8-3-2-4-9-18/h2-13,15,21-22H,14H2,1H3,(H,29,35)(H,28,30,32)/t21-,22-/m0/s1
Standard InChI Key	PQBQIZAUYRHOLB-VXKWHMMOSA-N
Compound Complexity	881.00
computational chemistry	Hydrogen Bond Acceptor Count：7 Hydrogen Bond Donor Count：2 Rotatable Bond Count：8 Heavy Atom Count：37 Total Chiral Atom Count：2 Defined Chiral Atom Count：2 Undefined Chiral Atom Count：0 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：514.13109099