4-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid

C21H18ClN3O4S2 — CID 18895417

IUPAC4-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1cccc(SCC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c1
InChIInChI=1S/C21H18ClN3O4S2/c22-14-6-4-13(5-7-14)17-11-31-21(24-17)25-19(27)12-30-16-3-1-2-15(10-16)23-18(26)8-9-20(28)29/h1-7,10-11H,8-9,12H2,(H,23,26)(H,28,29)(H,24,25,27)
InChIKeyFALGXBLTALBNHU-UHFFFAOYSA-N
MW475.98 g/mol
LogP5.00
Rot. Bonds9

About 4-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid

4-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid (PubChem CID 18895417) has the molecular formula C21H18ClN3O4S2 and a molecular weight of 475.98 g/mol. Its IUPAC name is 4-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid
PubChem CID18895417
Molecular FormulaC21H18ClN3O4S2
Molecular Weight475.98 g/mol
Exact Mass475.04
IUPAC Name4-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1cccc(SCC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c1
InChIInChI=1S/C21H18ClN3O4S2/c22-14-6-4-13(5-7-14)17-11-31-21(24-17)25-19(27)12-30-16-3-1-2-15(10-16)23-18(26)8-9-20(28)29/h1-7,10-11H,8-9,12H2,(H,23,26)(H,28,29)(H,24,25,27)
InChIKeyFALGXBLTALBNHU-UHFFFAOYSA-N
XLogP5.00
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.98
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid with MolForge

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Related Compounds

2-(4-chlorophenyl)-N-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]acetamide
CID 18899372
N-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]butanamide
CID 18899156
4-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18897062
2-(3-acetamidophenyl)sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 18899012
2-(4-chlorophenyl)sulfanyl-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 1479323
N-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18900085
2-(4-chlorophenyl)sulfanyl-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]acetamide
CID 19203551
N-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]pentanamide
CID 18899520
N-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]butanamide
CID 18899154
N-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]cyclopropanecarboxamide
CID 18899084
N-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]butanamide
CID 18899148
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19315985

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid?
The IUPAC name of 4-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid (CID 18895417) is 4-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1cccc(SCC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c1.
What is the InChIKey of 4-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid?
The InChIKey is FALGXBLTALBNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O4S2/c22-14-6-4-13(5-7-14)17-11-31-21(24-17)25-19(27)12-30-16-3-1-2-15(10-16)23-18(26)8-9-20(28)29/h1-7,10-11H,8-9,12H2,(H,23,26)(H,28,29)(H,24,25,27).
What are the key properties of 4-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid?
4-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid has a molecular weight of 475.98 g/mol, XLogP of 5.00, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid is sourced from PubChem (CID 18895417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).