(E)-3-[4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]phenyl]prop-2-enoic acid

C14H12N2O3S — CID 43654539

IUPAC(E)-3-[4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]phenyl]prop-2-enoic acid
SMILESCc1ncsc1C(=O)Nc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C14H12N2O3S/c1-9-13(20-8-15-9)14(19)16-11-5-2-10(3-6-11)4-7-12(17)18/h2-8H,1H3,(H,16,19)(H,17,18)/b7-4+
InChIKeyUSGBFHKJFFTRFB-QPJJXVBHSA-N
MW288.33 g/mol
LogP2.80
Rot. Bonds4

About (E)-3-[4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]phenyl]prop-2-enoic acid

(E)-3-[4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]phenyl]prop-2-enoic acid (PubChem CID 43654539) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is (E)-3-[4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]phenyl]prop-2-enoic acid
PubChem CID43654539
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Name(E)-3-[4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]phenyl]prop-2-enoic acid
SMILESCc1ncsc1C(=O)Nc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C14H12N2O3S/c1-9-13(20-8-15-9)14(19)16-11-5-2-10(3-6-11)4-7-12(17)18/h2-8H,1H3,(H,16,19)(H,17,18)/b7-4+
InChIKeyUSGBFHKJFFTRFB-QPJJXVBHSA-N
XLogP2.80
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 ≤ 52.80
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)-3-[4-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]phenyl]prop-2-enoic acid
CID 115342282
N-(4-acetylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 24702385
N-(3-fluoro-4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 64782010
N-(3,4-difluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 47035313
N-(3-amino-4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 18072743
4-methyl-N-(4-pyrrolidin-1-ylphenyl)-1,3-thiazole-5-carboxamide
CID 47035824
2-hydroxy-5-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid
CID 24697420
(E)-1-(4-methyl-1,3-thiazol-5-yl)-3-(4-phenylphenyl)prop-2-en-1-one
CID 169042143
(E)-3-(4-methoxyphenyl)-1-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one
CID 169042141
(E)-3-[4-[(3-methyl-1,2-oxazole-5-carbonyl)amino]phenyl]prop-2-enoic acid
CID 60749768
(E)-3-[4-[(4,5-dimethylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid
CID 86782516
4-methyl-N-(6-phenoxy-3-pyridinyl)-1,3-thiazole-5-carboxamide
CID 47789215

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]phenyl]prop-2-enoic acid (CID 43654539) is (E)-3-[4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]phenyl]prop-2-enoic acid is Cc1ncsc1C(=O)Nc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is USGBFHKJFFTRFB-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H12N2O3S/c1-9-13(20-8-15-9)14(19)16-11-5-2-10(3-6-11)4-7-12(17)18/h2-8H,1H3,(H,16,19)(H,17,18)/b7-4+.
What are the key properties of (E)-3-[4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 288.33 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 43654539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).