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

C14H12N2O3S — CID 134348775

IUPAC(E)-4-[(4-methyl-5-phenyl-1,3-thiazol-2-yl)amino]-4-oxobut-2-enoic acid
SMILESCc1nc(NC(=O)/C=C/C(=O)O)sc1-c1ccccc1
InChIInChI=1S/C14H12N2O3S/c1-9-13(10-5-3-2-4-6-10)20-14(15-9)16-11(17)7-8-12(18)19/h2-8H,1H3,(H,18,19)(H,15,16,17)/b8-7+
InChIKeyJYZVMWOKHWAQBL-BQYQJAHWSA-N
MW288.33 g/mol
LogP2.70
Rot. Bonds4

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

(E)-4-[(4-methyl-5-phenyl-1,3-thiazol-2-yl)amino]-4-oxobut-2-enoic acid (PubChem CID 134348775) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is (E)-4-[(4-methyl-5-phenyl-1,3-thiazol-2-yl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(4-methyl-5-phenyl-1,3-thiazol-2-yl)amino]-4-oxobut-2-enoic acid
PubChem CID134348775
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Name(E)-4-[(4-methyl-5-phenyl-1,3-thiazol-2-yl)amino]-4-oxobut-2-enoic acid
SMILESCc1nc(NC(=O)/C=C/C(=O)O)sc1-c1ccccc1
InChIInChI=1S/C14H12N2O3S/c1-9-13(10-5-3-2-4-6-10)20-14(15-9)16-11(17)7-8-12(18)19/h2-8H,1H3,(H,18,19)(H,15,16,17)/b8-7+
InChIKeyJYZVMWOKHWAQBL-BQYQJAHWSA-N
XLogP2.70
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.70
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

2-methyl-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)butanamide
CID 42957088
4-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid
CID 843290
N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)furan-3-carboxamide
CID 39189427
3,5-diacetamido-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)benzamide
CID 37200709
3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 55993818
4-methyl-2-(3-phenylprop-2-enoylamino)-1,3-thiazole-5-carboxylic acid
CID 78414592
4-[(4-methyl-5-phenyl-1,3-thiazol-2-yl)amino]benzoic acid
CID 2384167
4-(methoxymethyl)-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)benzamide
CID 37201205
N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)-3-thiophen-3-ylpropanamide
CID 39189565
2-chloro-4,5-difluoro-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)benzamide
CID 39189888
1-methyl-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)indole-3-carboxamide
CID 55993689
2-(1-adamantyl)-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)acetamide
CID 4921109

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(4-methyl-5-phenyl-1,3-thiazol-2-yl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(4-methyl-5-phenyl-1,3-thiazol-2-yl)amino]-4-oxobut-2-enoic acid (CID 134348775) is (E)-4-[(4-methyl-5-phenyl-1,3-thiazol-2-yl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(4-methyl-5-phenyl-1,3-thiazol-2-yl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(4-methyl-5-phenyl-1,3-thiazol-2-yl)amino]-4-oxobut-2-enoic acid is Cc1nc(NC(=O)/C=C/C(=O)O)sc1-c1ccccc1.
What is the InChIKey of (E)-4-[(4-methyl-5-phenyl-1,3-thiazol-2-yl)amino]-4-oxobut-2-enoic acid?
The InChIKey is JYZVMWOKHWAQBL-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H12N2O3S/c1-9-13(10-5-3-2-4-6-10)20-14(15-9)16-11(17)7-8-12(18)19/h2-8H,1H3,(H,18,19)(H,15,16,17)/b8-7+.
What are the key properties of (E)-4-[(4-methyl-5-phenyl-1,3-thiazol-2-yl)amino]-4-oxobut-2-enoic acid?
(E)-4-[(4-methyl-5-phenyl-1,3-thiazol-2-yl)amino]-4-oxobut-2-enoic acid has a molecular weight of 288.33 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(4-methyl-5-phenyl-1,3-thiazol-2-yl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 134348775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).