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

C20H15N3O2S2 — CID 155279901

IUPAC3-[5-cyano-2-(1,3-thiazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid
SMILESN#Cc1ccc(-c2cscn2)c(NSc2cc(C(=O)O)ccc2C2CC2)c1
InChIInChI=1S/C20H15N3O2S2/c21-9-12-1-5-16(18-10-26-11-22-18)17(7-12)23-27-19-8-14(20(24)25)4-6-15(19)13-2-3-13/h1,4-8,10-11,13,23H,2-3H2,(H,24,25)
InChIKeyKPGVOCGWJANLNT-UHFFFAOYSA-N
MW393.49 g/mol
LogP5.38
Rot. Bonds6

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

3-[5-cyano-2-(1,3-thiazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid (PubChem CID 155279901) has the molecular formula C20H15N3O2S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 3-[5-cyano-2-(1,3-thiazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[5-cyano-2-(1,3-thiazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid
PubChem CID155279901
Molecular FormulaC20H15N3O2S2
Molecular Weight393.49 g/mol
Exact Mass393.06
IUPAC Name3-[5-cyano-2-(1,3-thiazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid
SMILESN#Cc1ccc(-c2cscn2)c(NSc2cc(C(=O)O)ccc2C2CC2)c1
InChIInChI=1S/C20H15N3O2S2/c21-9-12-1-5-16(18-10-26-11-22-18)17(7-12)23-27-19-8-14(20(24)25)4-6-15(19)13-2-3-13/h1,4-8,10-11,13,23H,2-3H2,(H,24,25)
InChIKeyKPGVOCGWJANLNT-UHFFFAOYSA-N
XLogP5.38
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(5-cyano-2-pyridin-2-ylanilino)sulfanyl-4-cyclobutylbenzoic acid
CID 155280022
3-[5-cyano-2-(3-fluorophenyl)anilino]sulfanyl-4-cyclopropylbenzoic acid
CID 155279894
3-[[5-cyano-4-fluoro-2-(1,3-thiazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 155271462
3-[[4-chloro-5-cyano-2-(1,3-thiazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 155272084
3-[4-chloro-2-(5-chlorothiophen-2-yl)-5-cyanoanilino]sulfanyl-4-cyclopropylbenzoic acid
CID 155280036
3-[4-chloro-5-cyano-2-(cyclopentylmethoxy)anilino]sulfanyl-4-cyclopropylbenzoic acid
CID 167444828
3-(4-chloro-5-cyano-2-methylperoxyanilino)sulfanyl-4-cyclopropylbenzoic acid
CID 167445070
3-[5-cyano-2-(5-fluorothiophen-2-yl)anilino]sulfanyl-4-ethylbenzoic acid
CID 155279904
3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 155271348
3-[4-chloro-5-cyano-2-(1-cyclobutylethoxy)anilino]sulfanyl-4-cyclopropylbenzoic acid
CID 167444990
3-[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid
CID 155279907
3-[4-chloro-5-cyano-2-[(1-methoxycyclobutyl)methoxy]anilino]sulfanyl-4-cyclopropylbenzoic acid
CID 167445056

Frequently Asked Questions

What is the IUPAC name of 3-[5-cyano-2-(1,3-thiazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[5-cyano-2-(1,3-thiazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid (CID 155279901) is 3-[5-cyano-2-(1,3-thiazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[5-cyano-2-(1,3-thiazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[5-cyano-2-(1,3-thiazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid is N#Cc1ccc(-c2cscn2)c(NSc2cc(C(=O)O)ccc2C2CC2)c1.
What is the InChIKey of 3-[5-cyano-2-(1,3-thiazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid?
The InChIKey is KPGVOCGWJANLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2S2/c21-9-12-1-5-16(18-10-26-11-22-18)17(7-12)23-27-19-8-14(20(24)25)4-6-15(19)13-2-3-13/h1,4-8,10-11,13,23H,2-3H2,(H,24,25).
What are the key properties of 3-[5-cyano-2-(1,3-thiazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid?
3-[5-cyano-2-(1,3-thiazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid has a molecular weight of 393.49 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-cyano-2-(1,3-thiazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid is sourced from PubChem (CID 155279901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).