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

C13H12N2O3S2 — CID 79690462

IUPAC3-[4-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(C(=O)NCCc2nccs2)cs1
InChIInChI=1S/C13H12N2O3S2/c16-12(17)2-1-10-7-9(8-20-10)13(18)15-4-3-11-14-5-6-19-11/h1-2,5-8H,3-4H2,(H,15,18)(H,16,17)
InChIKeyXRUJVKZXPBWQOA-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.27
Rot. Bonds6

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

3-[4-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 79690462) has the molecular formula C13H12N2O3S2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 3-[4-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID79690462
Molecular FormulaC13H12N2O3S2
Molecular Weight308.38 g/mol
Exact Mass308.03
IUPAC Name3-[4-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(C(=O)NCCc2nccs2)cs1
InChIInChI=1S/C13H12N2O3S2/c16-12(17)2-1-10-7-9(8-20-10)13(18)15-4-3-11-14-5-6-19-11/h1-2,5-8H,3-4H2,(H,15,18)(H,16,17)
InChIKeyXRUJVKZXPBWQOA-UHFFFAOYSA-N
XLogP2.27
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]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

Related Compounds

3-[4-(1,3-thiazol-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79691555
3-[4-(2-pyridin-4-ylethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79692489
5-iodo-N-[2-(1,3-thiazol-2-yl)ethyl]thiophene-3-carboxamide
CID 78948417
3-[4-(4-methoxybutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79692298
4-phenyl-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
CID 49357165
3-bromo-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
CID 49357196
3-[4-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79691939
3-[4-(cyclobutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79692105
4-amino-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
CID 63238691
4-sulfanyl-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
CID 107029539
(E)-3-[4-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 115357150
2-benzoyl-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
CID 49411610

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[4-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid (CID 79690462) is 3-[4-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid is O=C(O)C=Cc1cc(C(=O)NCCc2nccs2)cs1.
What is the InChIKey of 3-[4-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is XRUJVKZXPBWQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S2/c16-12(17)2-1-10-7-9(8-20-10)13(18)15-4-3-11-14-5-6-19-11/h1-2,5-8H,3-4H2,(H,15,18)(H,16,17).
What are the key properties of 3-[4-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
3-[4-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 308.38 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 79690462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).