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

C13H12N2O3S2 — CID 76907015

IUPAC3-[5-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCc1ncc(CNC(=O)c2ccc(C=CC(=O)O)s2)s1
InChIInChI=1S/C13H12N2O3S2/c1-8-14-6-10(19-8)7-15-13(18)11-4-2-9(20-11)3-5-12(16)17/h2-6H,7H2,1H3,(H,15,18)(H,16,17)
InChIKeyUDBHPGAHNCGFRU-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.54
Rot. Bonds5

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

3-[5-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 76907015) has the molecular formula C13H12N2O3S2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 3-[5-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID76907015
Molecular FormulaC13H12N2O3S2
Molecular Weight308.38 g/mol
Exact Mass308.03
IUPAC Name3-[5-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCc1ncc(CNC(=O)c2ccc(C=CC(=O)O)s2)s1
InChIInChI=1S/C13H12N2O3S2/c1-8-14-6-10(19-8)7-15-13(18)11-4-2-9(20-11)3-5-12(16)17/h2-6H,7H2,1H3,(H,15,18)(H,16,17)
InChIKeyUDBHPGAHNCGFRU-UHFFFAOYSA-N
XLogP2.54
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.54
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-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid (CID 76907015) is 3-[5-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid is Cc1ncc(CNC(=O)c2ccc(C=CC(=O)O)s2)s1.
What is the InChIKey of 3-[5-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is UDBHPGAHNCGFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S2/c1-8-14-6-10(19-8)7-15-13(18)11-4-2-9(20-11)3-5-12(16)17/h2-6H,7H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 3-[5-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
3-[5-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 308.38 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 76907015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).