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

C12H10N2O3S2 — CID 77009155

IUPAC3-[5-(1,3-thiazol-4-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(C(=O)NCc2cscn2)s1
InChIInChI=1S/C12H10N2O3S2/c15-11(16)4-2-9-1-3-10(19-9)12(17)13-5-8-6-18-7-14-8/h1-4,6-7H,5H2,(H,13,17)(H,15,16)
InChIKeyURAHXMFLERNZLJ-UHFFFAOYSA-N
MW294.36 g/mol
LogP2.23
Rot. Bonds5

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

3-[5-(1,3-thiazol-4-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid (PubChem CID 77009155) has the molecular formula C12H10N2O3S2 and a molecular weight of 294.36 g/mol. Its IUPAC name is 3-[5-(1,3-thiazol-4-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(1,3-thiazol-4-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
PubChem CID77009155
Molecular FormulaC12H10N2O3S2
Molecular Weight294.36 g/mol
Exact Mass294.01
IUPAC Name3-[5-(1,3-thiazol-4-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(C(=O)NCc2cscn2)s1
InChIInChI=1S/C12H10N2O3S2/c15-11(16)4-2-9-1-3-10(19-9)12(17)13-5-8-6-18-7-14-8/h1-4,6-7H,5H2,(H,13,17)(H,15,16)
InChIKeyURAHXMFLERNZLJ-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-[5-(1,3-thiazol-4-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-(1,3-thiazol-4-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid (CID 77009155) is 3-[5-(1,3-thiazol-4-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-(1,3-thiazol-4-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-(1,3-thiazol-4-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid is O=C(O)C=Cc1ccc(C(=O)NCc2cscn2)s1.
What is the InChIKey of 3-[5-(1,3-thiazol-4-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The InChIKey is URAHXMFLERNZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3S2/c15-11(16)4-2-9-1-3-10(19-9)12(17)13-5-8-6-18-7-14-8/h1-4,6-7H,5H2,(H,13,17)(H,15,16).
What are the key properties of 3-[5-(1,3-thiazol-4-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
3-[5-(1,3-thiazol-4-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-[5-(1,3-thiazol-4-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 77009155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).