2-[[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid

C25H18ClN3O4S2 — CID 18895058

IUPAC2-[[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESO=C(CSc1cccc(NC(=O)c2ccccc2C(=O)O)c1)Nc1nc(-c2ccccc2Cl)cs1
InChIInChI=1S/C25H18ClN3O4S2/c26-20-11-4-3-10-19(20)21-13-35-25(28-21)29-22(30)14-34-16-7-5-6-15(12-16)27-23(31)17-8-1-2-9-18(17)24(32)33/h1-13H,14H2,(H,27,31)(H,32,33)(H,28,29,30)
InChIKeySCRZLSDCRAWTRM-UHFFFAOYSA-N
MW524.02 g/mol
LogP6.14
Rot. Bonds8

About 2-[[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid

2-[[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 18895058) has the molecular formula C25H18ClN3O4S2 and a molecular weight of 524.02 g/mol. Its IUPAC name is 2-[[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
PubChem CID18895058
Molecular FormulaC25H18ClN3O4S2
Molecular Weight524.02 g/mol
Exact Mass523.04
IUPAC Name2-[[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESO=C(CSc1cccc(NC(=O)c2ccccc2C(=O)O)c1)Nc1nc(-c2ccccc2Cl)cs1
InChIInChI=1S/C25H18ClN3O4S2/c26-20-11-4-3-10-19(20)21-13-35-25(28-21)29-22(30)14-34-16-7-5-6-15(12-16)27-23(31)17-8-1-2-9-18(17)24(32)33/h1-13H,14H2,(H,27,31)(H,32,33)(H,28,29,30)
InChIKeySCRZLSDCRAWTRM-UHFFFAOYSA-N
XLogP6.14
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.02
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19315983
8-[[4-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 19713354
N-[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 18900590
N-[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18899438
2-[[4-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 19713032
N-[(E)-1-(2-chlorophenyl)-3-[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19302087
2-[[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18898511
2,3,4,5-tetrachloro-6-[[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895142
N-[(E)-3-[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19303887
2-[[4-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 19713048
2-(3-acetamidophenyl)sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 18899012
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 2-[[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid (CID 18895058) is 2-[[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid is O=C(CSc1cccc(NC(=O)c2ccccc2C(=O)O)c1)Nc1nc(-c2ccccc2Cl)cs1.
What is the InChIKey of 2-[[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The InChIKey is SCRZLSDCRAWTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3O4S2/c26-20-11-4-3-10-19(20)21-13-35-25(28-21)29-22(30)14-34-16-7-5-6-15(12-16)27-23(31)17-8-1-2-9-18(17)24(32)33/h1-13H,14H2,(H,27,31)(H,32,33)(H,28,29,30).
What are the key properties of 2-[[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
2-[[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 524.02 g/mol, XLogP of 6.14, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 18895058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).