5-methyl-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]thiophene-2-carbothioic S-acid

C12H8N2O2S3 — CID 141025795

IUPAC5-methyl-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]thiophene-2-carbothioic S-acid
SMILESCc1sc(C(=O)S)cc1-c1nc(-c2ccno2)cs1
InChIInChI=1S/C12H8N2O2S3/c1-6-7(4-10(19-6)12(15)17)11-14-8(5-18-11)9-2-3-13-16-9/h2-5H,1H3,(H,15,17)
InChIKeyIQEOXUXLVGXOAS-UHFFFAOYSA-N
MW308.41 g/mol
LogP3.91
Rot. Bonds3

About 5-methyl-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]thiophene-2-carbothioic S-acid

5-methyl-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]thiophene-2-carbothioic S-acid (PubChem CID 141025795) has the molecular formula C12H8N2O2S3 and a molecular weight of 308.41 g/mol. Its IUPAC name is 5-methyl-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]thiophene-2-carbothioic S-acid.

Molecular Properties

Compound Name5-methyl-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]thiophene-2-carbothioic S-acid
PubChem CID141025795
Molecular FormulaC12H8N2O2S3
Molecular Weight308.41 g/mol
Exact Mass307.97
IUPAC Name5-methyl-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]thiophene-2-carbothioic S-acid
SMILESCc1sc(C(=O)S)cc1-c1nc(-c2ccno2)cs1
InChIInChI=1S/C12H8N2O2S3/c1-6-7(4-10(19-6)12(15)17)11-14-8(5-18-11)9-2-3-13-16-9/h2-5H,1H3,(H,15,17)
InChIKeyIQEOXUXLVGXOAS-UHFFFAOYSA-N
XLogP3.91
TPSA55.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 5-methyl-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]thiophene-2-carbothioic S-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 5-methyl-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]thiophene-2-carbothioic S-acid?
The IUPAC name of 5-methyl-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]thiophene-2-carbothioic S-acid (CID 141025795) is 5-methyl-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]thiophene-2-carbothioic S-acid.
What is the SMILES notation for 5-methyl-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]thiophene-2-carbothioic S-acid?
The canonical SMILES for 5-methyl-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]thiophene-2-carbothioic S-acid is Cc1sc(C(=O)S)cc1-c1nc(-c2ccno2)cs1.
What is the InChIKey of 5-methyl-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]thiophene-2-carbothioic S-acid?
The InChIKey is IQEOXUXLVGXOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O2S3/c1-6-7(4-10(19-6)12(15)17)11-14-8(5-18-11)9-2-3-13-16-9/h2-5H,1H3,(H,15,17).
What are the key properties of 5-methyl-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]thiophene-2-carbothioic S-acid?
5-methyl-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]thiophene-2-carbothioic S-acid has a molecular weight of 308.41 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]thiophene-2-carbothioic S-acid is sourced from PubChem (CID 141025795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).