4-oxo-4-[4-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]butanoic acid

C27H23N3O4S2 — CID 19713324

IUPAC4-oxo-4-[4-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]butanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(SC(C(=O)Nc2nc(-c3ccccc3)cs2)c2ccccc2)cc1
InChIInChI=1S/C27H23N3O4S2/c31-23(15-16-24(32)33)28-20-11-13-21(14-12-20)36-25(19-9-5-2-6-10-19)26(34)30-27-29-22(17-35-27)18-7-3-1-4-8-18/h1-14,17,25H,15-16H2,(H,28,31)(H,32,33)(H,29,30,34)
InChIKeyCOTRRDHHIGICPB-UHFFFAOYSA-N
MW517.63 g/mol
LogP6.09
Rot. Bonds10

About 4-oxo-4-[4-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]butanoic acid

4-oxo-4-[4-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]butanoic acid (PubChem CID 19713324) has the molecular formula C27H23N3O4S2 and a molecular weight of 517.63 g/mol. Its IUPAC name is 4-oxo-4-[4-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[4-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]butanoic acid
PubChem CID19713324
Molecular FormulaC27H23N3O4S2
Molecular Weight517.63 g/mol
Exact Mass517.11
IUPAC Name4-oxo-4-[4-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]butanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(SC(C(=O)Nc2nc(-c3ccccc3)cs2)c2ccccc2)cc1
InChIInChI=1S/C27H23N3O4S2/c31-23(15-16-24(32)33)28-20-11-13-21(14-12-20)36-25(19-9-5-2-6-10-19)26(34)30-27-29-22(17-35-27)18-7-3-1-4-8-18/h1-14,17,25H,15-16H2,(H,28,31)(H,32,33)(H,29,30,34)
InChIKeyCOTRRDHHIGICPB-UHFFFAOYSA-N
XLogP6.09
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 19713316
4-[4-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 19713319
4-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 22785128
N-[4-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 19712102
4-[4-[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 19713290
4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoic acid
CID 804919
(E)-4-[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 19713272
4-[4-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 22786389
N-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]-2-phenyl-2-phenylsulfanylacetamide
CID 3254846
3-methyl-N-[4-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 19712002
N-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 18899185
N-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 18899554

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[4-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]butanoic acid?
The IUPAC name of 4-oxo-4-[4-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]butanoic acid (CID 19713324) is 4-oxo-4-[4-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[4-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]butanoic acid?
The canonical SMILES for 4-oxo-4-[4-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]butanoic acid is O=C(O)CCC(=O)Nc1ccc(SC(C(=O)Nc2nc(-c3ccccc3)cs2)c2ccccc2)cc1.
What is the InChIKey of 4-oxo-4-[4-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]butanoic acid?
The InChIKey is COTRRDHHIGICPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O4S2/c31-23(15-16-24(32)33)28-20-11-13-21(14-12-20)36-25(19-9-5-2-6-10-19)26(34)30-27-29-22(17-35-27)18-7-3-1-4-8-18/h1-14,17,25H,15-16H2,(H,28,31)(H,32,33)(H,29,30,34).
What are the key properties of 4-oxo-4-[4-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]butanoic acid?
4-oxo-4-[4-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]butanoic acid has a molecular weight of 517.63 g/mol, XLogP of 6.09, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[4-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]butanoic acid is sourced from PubChem (CID 19713324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).