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

C26H19Cl2N3O4S2 — CID 18895042

IUPAC2-[[3-[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCC(Sc1cccc(NC(=O)c2ccccc2C(=O)O)c1)C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C26H19Cl2N3O4S2/c1-14(23(32)31-26-30-22(13-36-26)15-9-10-20(27)21(28)11-15)37-17-6-4-5-16(12-17)29-24(33)18-7-2-3-8-19(18)25(34)35/h2-14H,1H3,(H,29,33)(H,34,35)(H,30,31,32)
InChIKeyLQAKGYZTBDYUGG-UHFFFAOYSA-N
MW572.50 g/mol
LogP7.19
Rot. Bonds8

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

2-[[3-[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 18895042) has the molecular formula C26H19Cl2N3O4S2 and a molecular weight of 572.50 g/mol. Its IUPAC name is 2-[[3-[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
PubChem CID18895042
Molecular FormulaC26H19Cl2N3O4S2
Molecular Weight572.50 g/mol
Exact Mass571.02
IUPAC Name2-[[3-[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCC(Sc1cccc(NC(=O)c2ccccc2C(=O)O)c1)C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C26H19Cl2N3O4S2/c1-14(23(32)31-26-30-22(13-36-26)15-9-10-20(27)21(28)11-15)37-17-6-4-5-16(12-17)29-24(33)18-7-2-3-8-19(18)25(34)35/h2-14H,1H3,(H,29,33)(H,34,35)(H,30,31,32)
InChIKeyLQAKGYZTBDYUGG-UHFFFAOYSA-N
XLogP7.19
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.50
LogP ≤ 57.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895045
2-(3-acetamidophenyl)sulfanyl-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide
CID 18898990
2-[[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895047
2-methyl-N-[3-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18900354
2-[[4-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 19713018
N-[3-[1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide
CID 18900356
N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide
CID 18899711
N-[(E)-1-(2,4-dichlorophenyl)-3-[3-[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19302431
N-[(Z)-3-[3-[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19303295
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(4-methylphenyl)sulfanylpropanamide
CID 23772582
N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19315963
4-fluoro-N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18899785

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[3-[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (CID 18895042) is 2-[[3-[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[3-[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[3-[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is CC(Sc1cccc(NC(=O)c2ccccc2C(=O)O)c1)C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1.
What is the InChIKey of 2-[[3-[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The InChIKey is LQAKGYZTBDYUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2N3O4S2/c1-14(23(32)31-26-30-22(13-36-26)15-9-10-20(27)21(28)11-15)37-17-6-4-5-16(12-17)29-24(33)18-7-2-3-8-19(18)25(34)35/h2-14H,1H3,(H,29,33)(H,34,35)(H,30,31,32).
What are the key properties of 2-[[3-[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
2-[[3-[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 572.50 g/mol, XLogP of 7.19, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 18895042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).