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

C12H10N2O3S2 — CID 79691555

IUPAC3-[4-(1,3-thiazol-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(C(=O)NCc2nccs2)cs1
InChIInChI=1S/C12H10N2O3S2/c15-11(16)2-1-9-5-8(7-19-9)12(17)14-6-10-13-3-4-18-10/h1-5,7H,6H2,(H,14,17)(H,15,16)
InChIKeyLKFWSRNXQNSEMM-UHFFFAOYSA-N
MW294.36 g/mol
LogP2.23
Rot. Bonds5

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

3-[4-(1,3-thiazol-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid (PubChem CID 79691555) has the molecular formula C12H10N2O3S2 and a molecular weight of 294.36 g/mol. Its IUPAC name is 3-[4-(1,3-thiazol-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(1,3-thiazol-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
PubChem CID79691555
Molecular FormulaC12H10N2O3S2
Molecular Weight294.36 g/mol
Exact Mass294.01
IUPAC Name3-[4-(1,3-thiazol-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(C(=O)NCc2nccs2)cs1
InChIInChI=1S/C12H10N2O3S2/c15-11(16)2-1-9-5-8(7-19-9)12(17)14-6-10-13-3-4-18-10/h1-5,7H,6H2,(H,14,17)(H,15,16)
InChIKeyLKFWSRNXQNSEMM-UHFFFAOYSA-N
XLogP2.23
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-thiazol-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[4-(1,3-thiazol-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid (CID 79691555) is 3-[4-(1,3-thiazol-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(1,3-thiazol-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(1,3-thiazol-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid is O=C(O)C=Cc1cc(C(=O)NCc2nccs2)cs1.
What is the InChIKey of 3-[4-(1,3-thiazol-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The InChIKey is LKFWSRNXQNSEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3S2/c15-11(16)2-1-9-5-8(7-19-9)12(17)14-6-10-13-3-4-18-10/h1-5,7H,6H2,(H,14,17)(H,15,16).
What are the key properties of 3-[4-(1,3-thiazol-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
3-[4-(1,3-thiazol-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid has a molecular weight of 294.36 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-thiazol-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 79691555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).