3-[5-[[(5-methyl-1,2-oxazole-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid

C13H12N2O4S — CID 77113491

IUPAC3-[5-[[(5-methyl-1,2-oxazole-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCc1cc(C(=O)NCc2ccc(C=CC(=O)O)s2)no1
InChIInChI=1S/C13H12N2O4S/c1-8-6-11(15-19-8)13(18)14-7-10-3-2-9(20-10)4-5-12(16)17/h2-6H,7H2,1H3,(H,14,18)(H,16,17)
InChIKeyCKLSRKLBYORSQQ-UHFFFAOYSA-N
MW292.32 g/mol
LogP2.07
Rot. Bonds5

About 3-[5-[[(5-methyl-1,2-oxazole-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid

3-[5-[[(5-methyl-1,2-oxazole-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 77113491) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is 3-[5-[[(5-methyl-1,2-oxazole-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[[(5-methyl-1,2-oxazole-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID77113491
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name3-[5-[[(5-methyl-1,2-oxazole-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCc1cc(C(=O)NCc2ccc(C=CC(=O)O)s2)no1
InChIInChI=1S/C13H12N2O4S/c1-8-6-11(15-19-8)13(18)14-7-10-3-2-9(20-10)4-5-12(16)17/h2-6H,7H2,1H3,(H,14,18)(H,16,17)
InChIKeyCKLSRKLBYORSQQ-UHFFFAOYSA-N
XLogP2.07
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[5-[[(5-methyl-1,2-oxazole-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-3-[5-[[(2-methylpyridine-4-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 106754090
3-[5-[[(4-methylthiophene-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 79808756
(E)-3-[5-[[(3-methylimidazole-4-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 103512025
(E)-3-[5-[[(2-chlorofuran-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 106689553
3-[5-[[(2-methylsulfanylacetyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 77033470
3-[5-[(furan-2-carbonylamino)methyl]thiophen-2-yl]prop-2-enoic acid
CID 77033663
3-[5-[[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 77034071
3-[2-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77018568
3-[5-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76907015
3-[5-[[(2-pyridin-2-ylacetyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 77033427
5-methyl-N-(pyridin-2-ylmethyl)-1,2-oxazole-3-carboxamide
CID 2971561
5-methyl-N-[(3-methylthiophen-2-yl)methyl]-1,2-oxazole-3-carboxamide
CID 47163642

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(5-methyl-1,2-oxazole-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[[(5-methyl-1,2-oxazole-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid (CID 77113491) is 3-[5-[[(5-methyl-1,2-oxazole-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[[(5-methyl-1,2-oxazole-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[[(5-methyl-1,2-oxazole-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid is Cc1cc(C(=O)NCc2ccc(C=CC(=O)O)s2)no1.
What is the InChIKey of 3-[5-[[(5-methyl-1,2-oxazole-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is CKLSRKLBYORSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c1-8-6-11(15-19-8)13(18)14-7-10-3-2-9(20-10)4-5-12(16)17/h2-6H,7H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 3-[5-[[(5-methyl-1,2-oxazole-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
3-[5-[[(5-methyl-1,2-oxazole-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 292.32 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(5-methyl-1,2-oxazole-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 77113491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).