2-phenylsulfanyl-1,3-thiazole-5-carboxylic acid

C10H7NO2S2 — CID 22350426

IUPAC2-phenylsulfanyl-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(Sc2ccccc2)s1
InChIInChI=1S/C10H7NO2S2/c12-9(13)8-6-11-10(15-8)14-7-4-2-1-3-5-7/h1-6H,(H,12,13)
InChIKeyCHRLSAIXMMBCOJ-UHFFFAOYSA-N
MW237.31 g/mol
LogP2.99
Rot. Bonds3

About 2-phenylsulfanyl-1,3-thiazole-5-carboxylic acid

2-phenylsulfanyl-1,3-thiazole-5-carboxylic acid (PubChem CID 22350426) has the molecular formula C10H7NO2S2 and a molecular weight of 237.31 g/mol. Its IUPAC name is 2-phenylsulfanyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-phenylsulfanyl-1,3-thiazole-5-carboxylic acid
PubChem CID22350426
Molecular FormulaC10H7NO2S2
Molecular Weight237.31 g/mol
Exact Mass236.99
IUPAC Name2-phenylsulfanyl-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(Sc2ccccc2)s1
InChIInChI=1S/C10H7NO2S2/c12-9(13)8-6-11-10(15-8)14-7-4-2-1-3-5-7/h1-6H,(H,12,13)
InChIKeyCHRLSAIXMMBCOJ-UHFFFAOYSA-N
XLogP2.99
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.31
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

Analyze 2-phenylsulfanyl-1,3-thiazole-5-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-phenylsulfanyl-1,3-thiazole-5-carboxylic acid (CID 22350426) is 2-phenylsulfanyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-phenylsulfanyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-phenylsulfanyl-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(Sc2ccccc2)s1.
What is the InChIKey of 2-phenylsulfanyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is CHRLSAIXMMBCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO2S2/c12-9(13)8-6-11-10(15-8)14-7-4-2-1-3-5-7/h1-6H,(H,12,13).
What are the key properties of 2-phenylsulfanyl-1,3-thiazole-5-carboxylic acid?
2-phenylsulfanyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 237.31 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 22350426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).