3-[2-(5-chlorothiophen-2-yl)-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid

C23H17ClN2O2S3 — CID 155718058

IUPAC3-[2-(5-chlorothiophen-2-yl)-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(SNc2cc(-c3ccns3)ccc2-c2ccc(Cl)s2)c1
InChIInChI=1S/C23H17ClN2O2S3/c24-22-8-7-20(29-22)17-6-3-14(19-9-10-25-30-19)11-18(17)26-31-21-12-15(23(27)28)4-5-16(21)13-1-2-13/h3-13,26H,1-2H2,(H,27,28)
InChIKeyNCRDBTWKTAWQBK-UHFFFAOYSA-N
MW485.06 g/mol
LogP7.89
Rot. Bonds7

About 3-[2-(5-chlorothiophen-2-yl)-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid

3-[2-(5-chlorothiophen-2-yl)-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid (PubChem CID 155718058) has the molecular formula C23H17ClN2O2S3 and a molecular weight of 485.06 g/mol. Its IUPAC name is 3-[2-(5-chlorothiophen-2-yl)-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[2-(5-chlorothiophen-2-yl)-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid
PubChem CID155718058
Molecular FormulaC23H17ClN2O2S3
Molecular Weight485.06 g/mol
Exact Mass484.01
IUPAC Name3-[2-(5-chlorothiophen-2-yl)-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(SNc2cc(-c3ccns3)ccc2-c2ccc(Cl)s2)c1
InChIInChI=1S/C23H17ClN2O2S3/c24-22-8-7-20(29-22)17-6-3-14(19-9-10-25-30-19)11-18(17)26-31-21-12-15(23(27)28)4-5-16(21)13-1-2-13/h3-13,26H,1-2H2,(H,27,28)
InChIKeyNCRDBTWKTAWQBK-UHFFFAOYSA-N
XLogP7.89
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.06
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[2-(5-chlorothiophen-2-yl)-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid with MolForge

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Related Compounds

4-Cyclopropyl-3-[[2-(3-fluorophenyl)-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid
CID 155279883
4-Cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]sulfamoyl]benzoic acid
CID 155279885
4-Cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid
CID 155279899
3-[2-(5-Chlorothiophen-2-yl)-5-(trifluoromethyl)anilino]sulfanyl-4-cyclopropylbenzoic acid
CID 155279900
4-Cyclopropyl-3-[2-(3-fluorophenyl)-5-(5-methyl-1,2-thiazol-4-yl)anilino]sulfanylbenzoic acid
CID 155717990
4-Cyclopropyl-3-[2-(5-fluorothiophen-2-yl)-5-(1,2-thiazol-5-yl)anilino]sulfanylbenzoic acid
CID 155718029
4-Cyclopropyl-3-[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-thiazol-4-yl)anilino]sulfanylbenzoic acid
CID 155718036
4-Cyclopropyl-3-[[2-phenyl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid
CID 155271560
3-[[2-(5-Chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 155271605
4-Cyclopropyl-3-[[5-(1,2-thiazol-5-yl)-2-thiophen-2-ylphenyl]sulfamoyl]benzoic acid
CID 155279879
3-[[2-(5-Chlorothiophen-2-yl)-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 155279882
3-[[2-(5-Chlorothiophen-2-yl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 155279887

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-chlorothiophen-2-yl)-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[2-(5-chlorothiophen-2-yl)-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid (CID 155718058) is 3-[2-(5-chlorothiophen-2-yl)-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[2-(5-chlorothiophen-2-yl)-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[2-(5-chlorothiophen-2-yl)-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid is O=C(O)c1ccc(C2CC2)c(SNc2cc(-c3ccns3)ccc2-c2ccc(Cl)s2)c1.
What is the InChIKey of 3-[2-(5-chlorothiophen-2-yl)-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid?
The InChIKey is NCRDBTWKTAWQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O2S3/c24-22-8-7-20(29-22)17-6-3-14(19-9-10-25-30-19)11-18(17)26-31-21-12-15(23(27)28)4-5-16(21)13-1-2-13/h3-13,26H,1-2H2,(H,27,28).
What are the key properties of 3-[2-(5-chlorothiophen-2-yl)-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid?
3-[2-(5-chlorothiophen-2-yl)-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid has a molecular weight of 485.06 g/mol, XLogP of 7.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-chlorothiophen-2-yl)-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid is sourced from PubChem (CID 155718058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).