3-[4-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid

C15H15NO3S — CID 76990289

IUPAC3-[4-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid
SMILESCc1sc(=O)n(Cc2ccc(C=CC(=O)O)cc2)c1C
InChIInChI=1S/C15H15NO3S/c1-10-11(2)20-15(19)16(10)9-13-5-3-12(4-6-13)7-8-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)
InChIKeyCEOMAFQVYVMCEL-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.67
Rot. Bonds4

About 3-[4-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid

3-[4-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid (PubChem CID 76990289) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is 3-[4-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid
PubChem CID76990289
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC Name3-[4-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid
SMILESCc1sc(=O)n(Cc2ccc(C=CC(=O)O)cc2)c1C
InChIInChI=1S/C15H15NO3S/c1-10-11(2)20-15(19)16(10)9-13-5-3-12(4-6-13)7-8-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)
InChIKeyCEOMAFQVYVMCEL-UHFFFAOYSA-N
XLogP2.67
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-[(4-methylphenyl)methyl]-2-oxo-1,3-thiazole-5-carboxylic acid
CID 82028792
3-[4-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 78918629
5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 65295252
(E)-3-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid
CID 109375502
(E)-3-[4-[(4-methyl-2,6-dioxopiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 62964340
3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid
CID 54974833
3-[4-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76980915
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767
3-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76908606
(E)-3-[4-[(dimethylamino)methyl]phenyl]prop-2-enoic acid
CID 24950316
(Z)-3-[4-(methylaminomethyl)phenyl]prop-2-enoic acid
CID 146750094
(E)-3-[4-[(3-methoxy-6-oxopyridazin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 105062028

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid (CID 76990289) is 3-[4-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid is Cc1sc(=O)n(Cc2ccc(C=CC(=O)O)cc2)c1C.
What is the InChIKey of 3-[4-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is CEOMAFQVYVMCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S/c1-10-11(2)20-15(19)16(10)9-13-5-3-12(4-6-13)7-8-14(17)18/h3-8H,9H2,1-2H3,(H,17,18).
What are the key properties of 3-[4-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid?
3-[4-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 289.36 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76990289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).