4-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid

C15H14N2O3S — CID 843290

IUPAC4-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid
SMILESCc1ccc(-c2nc(NC(=O)C=CC(=O)O)sc2C)cc1
InChIInChI=1S/C15H14N2O3S/c1-9-3-5-11(6-4-9)14-10(2)21-15(17-14)16-12(18)7-8-13(19)20/h3-8H,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyHMBOEIATMYIYJT-UHFFFAOYSA-N
MW302.36 g/mol
LogP3.01
Rot. Bonds4

About 4-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid

4-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 843290) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is 4-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid
PubChem CID843290
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name4-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid
SMILESCc1ccc(-c2nc(NC(=O)C=CC(=O)O)sc2C)cc1
InChIInChI=1S/C15H14N2O3S/c1-9-3-5-11(6-4-9)14-10(2)21-15(17-14)16-12(18)7-8-13(19)20/h3-8H,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyHMBOEIATMYIYJT-UHFFFAOYSA-N
XLogP3.01
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 730245
3-(2,6-dichlorophenyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4113800
(E)-4-[4-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 19713279
(E)-3-(4-fluorophenyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide
CID 7958407
N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]pentanamide
CID 19172938
N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-phenylacetamide
CID 19183929
(E)-4-[(4-methyl-5-phenyl-1,3-thiazol-2-yl)amino]-4-oxobut-2-enoic acid
CID 134348775
N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-methylbut-2-enamide
CID 19210593
3-(4-methoxyphenyl)-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 1292001
(E)-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(4-fluorophenyl)prop-2-enamide
CID 19212281
(E)-3-(2-methoxyphenyl)-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 1182206
(E)-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(4-chlorophenyl)prop-2-enamide
CID 19211880

Frequently Asked Questions

What is the IUPAC name of 4-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid (CID 843290) is 4-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid is Cc1ccc(-c2nc(NC(=O)C=CC(=O)O)sc2C)cc1.
What is the InChIKey of 4-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid?
The InChIKey is HMBOEIATMYIYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-9-3-5-11(6-4-9)14-10(2)21-15(17-14)16-12(18)7-8-13(19)20/h3-8H,1-2H3,(H,19,20)(H,16,17,18).
What are the key properties of 4-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid?
4-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 302.36 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 843290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).