4-[[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid

C18H12Cl2N2O3S2 — CID 134065444

IUPAC4-[[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
SMILESO=C(CSc1nc(-c2ccc(Cl)cc2Cl)cs1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H12Cl2N2O3S2/c19-11-3-6-13(14(20)7-11)15-8-26-18(22-15)27-9-16(23)21-12-4-1-10(2-5-12)17(24)25/h1-8H,9H2,(H,21,23)(H,24,25)
InChIKeyYDJCKMSZUBFZNY-UHFFFAOYSA-N
MW439.35 g/mol
LogP5.55
Rot. Bonds6

About 4-[[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid

4-[[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid (PubChem CID 134065444) has the molecular formula C18H12Cl2N2O3S2 and a molecular weight of 439.35 g/mol. Its IUPAC name is 4-[[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
PubChem CID134065444
Molecular FormulaC18H12Cl2N2O3S2
Molecular Weight439.35 g/mol
Exact Mass437.97
IUPAC Name4-[[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
SMILESO=C(CSc1nc(-c2ccc(Cl)cc2Cl)cs1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H12Cl2N2O3S2/c19-11-3-6-13(14(20)7-11)15-8-26-18(22-15)27-9-16(23)21-12-4-1-10(2-5-12)17(24)25/h1-8H,9H2,(H,21,23)(H,24,25)
InChIKeyYDJCKMSZUBFZNY-UHFFFAOYSA-N
XLogP5.55
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.35
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid with MolForge

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Related Compounds

N-(2-bromophenyl)-2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 3991551
dimethyl 2-[[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 3967707
2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 4006854
4-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 1483674
2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 3911025
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(2,4,5-trichlorophenyl)sulfanylacetamide
CID 3822119
4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
CID 58127504
2-[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-phenylacetamide
CID 16899303
2-(3-chlorophenyl)sulfanyl-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 5152633
2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 3951363
4-acetamido-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]benzamide
CID 4844502
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 4243160

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid (CID 134065444) is 4-[[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid is O=C(CSc1nc(-c2ccc(Cl)cc2Cl)cs1)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is YDJCKMSZUBFZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N2O3S2/c19-11-3-6-13(14(20)7-11)15-8-26-18(22-15)27-9-16(23)21-12-4-1-10(2-5-12)17(24)25/h1-8H,9H2,(H,21,23)(H,24,25).
What are the key properties of 4-[[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid?
4-[[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 439.35 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 134065444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).