3-[4-methoxy-2-[(2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid

C14H13NO4S — CID 77065452

IUPAC3-[4-methoxy-2-[(2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)c(Cn2ccsc2=O)c1
InChIInChI=1S/C14H13NO4S/c1-19-12-4-2-10(3-5-13(16)17)11(8-12)9-15-6-7-20-14(15)18/h2-8H,9H2,1H3,(H,16,17)
InChIKeyUTSGDNCSFHFCLO-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.06
Rot. Bonds5

About 3-[4-methoxy-2-[(2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid

3-[4-methoxy-2-[(2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid (PubChem CID 77065452) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is 3-[4-methoxy-2-[(2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-methoxy-2-[(2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid
PubChem CID77065452
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Name3-[4-methoxy-2-[(2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)c(Cn2ccsc2=O)c1
InChIInChI=1S/C14H13NO4S/c1-19-12-4-2-10(3-5-13(16)17)11(8-12)9-15-6-7-20-14(15)18/h2-8H,9H2,1H3,(H,16,17)
InChIKeyUTSGDNCSFHFCLO-UHFFFAOYSA-N
XLogP2.06
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-methoxy-2-[(2-oxo-1,3-thiazol-3-yl)methyl]phenyl]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

(E)-3-[4-methoxy-2-[(2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 65326665
3-[4-methoxy-2-[(2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 77065316
3-[5-fluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid
CID 76990361
3-[4-methoxy-2-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enoic acid
CID 77065371
3-[[2-(3-hydroxyprop-1-ynyl)-5-methoxyphenyl]methyl]-1,3-thiazol-2-one
CID 65323692
3-[4-methoxy-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]prop-2-enoic acid
CID 77065342
3-[4-methoxy-2-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 77065455
3-[2-(ethylsulfanylmethyl)-4-methoxyphenyl]prop-2-enoic acid
CID 77065362
3-[4-methoxy-2-(2-methoxyethoxymethyl)phenyl]prop-2-enoic acid
CID 77065328
3-[4-methoxy-2-(propylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 77065394
3-[2-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-enoic acid
CID 77065435
3-[4-methoxy-2-(2-methylsulfonylethylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 77065441

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-2-[(2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-methoxy-2-[(2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid (CID 77065452) is 3-[4-methoxy-2-[(2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-methoxy-2-[(2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-methoxy-2-[(2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid is COc1ccc(C=CC(=O)O)c(Cn2ccsc2=O)c1.
What is the InChIKey of 3-[4-methoxy-2-[(2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is UTSGDNCSFHFCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S/c1-19-12-4-2-10(3-5-13(16)17)11(8-12)9-15-6-7-20-14(15)18/h2-8H,9H2,1H3,(H,16,17).
What are the key properties of 3-[4-methoxy-2-[(2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid?
3-[4-methoxy-2-[(2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 291.33 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-2-[(2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77065452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).