3-[5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]thiophen-2-yl]prop-2-enoic acid

C12H11NO2S3 — CID 76918453

IUPAC3-[5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]thiophen-2-yl]prop-2-enoic acid
SMILESCc1csc(SCc2ccc(C=CC(=O)O)s2)n1
InChIInChI=1S/C12H11NO2S3/c1-8-6-16-12(13-8)17-7-10-3-2-9(18-10)4-5-11(14)15/h2-6H,7H2,1H3,(H,14,15)
InChIKeyRKRWGWXUNPBLFH-UHFFFAOYSA-N
MW297.43 g/mol
LogP3.90
Rot. Bonds5

About 3-[5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]thiophen-2-yl]prop-2-enoic acid

3-[5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 76918453) has the molecular formula C12H11NO2S3 and a molecular weight of 297.43 g/mol. Its IUPAC name is 3-[5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID76918453
Molecular FormulaC12H11NO2S3
Molecular Weight297.43 g/mol
Exact Mass297.00
IUPAC Name3-[5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]thiophen-2-yl]prop-2-enoic acid
SMILESCc1csc(SCc2ccc(C=CC(=O)O)s2)n1
InChIInChI=1S/C12H11NO2S3/c1-8-6-16-12(13-8)17-7-10-3-2-9(18-10)4-5-11(14)15/h2-6H,7H2,1H3,(H,14,15)
InChIKeyRKRWGWXUNPBLFH-UHFFFAOYSA-N
XLogP3.90
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]thiophen-2-yl]prop-2-enoic 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 3-[5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]thiophen-2-yl]prop-2-enoic acid (CID 76918453) is 3-[5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]thiophen-2-yl]prop-2-enoic acid is Cc1csc(SCc2ccc(C=CC(=O)O)s2)n1.
What is the InChIKey of 3-[5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is RKRWGWXUNPBLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S3/c1-8-6-16-12(13-8)17-7-10-3-2-9(18-10)4-5-11(14)15/h2-6H,7H2,1H3,(H,14,15).
What are the key properties of 3-[5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]thiophen-2-yl]prop-2-enoic acid?
3-[5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 297.43 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 76918453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).