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

C15H14N2O3S — CID 76906990

IUPAC3-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCc1nc(NC(=O)c2cccc(C=CC(=O)O)c2)sc1C
InChIInChI=1S/C15H14N2O3S/c1-9-10(2)21-15(16-9)17-14(20)12-5-3-4-11(8-12)6-7-13(18)19/h3-8H,1-2H3,(H,18,19)(H,16,17,20)
InChIKeyYZMMNOZKNXPKJQ-UHFFFAOYSA-N
MW302.36 g/mol
LogP3.11
Rot. Bonds4

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

3-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]phenyl]prop-2-enoic acid (PubChem CID 76906990) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is 3-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]phenyl]prop-2-enoic acid
PubChem CID76906990
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name3-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCc1nc(NC(=O)c2cccc(C=CC(=O)O)c2)sc1C
InChIInChI=1S/C15H14N2O3S/c1-9-10(2)21-15(16-9)17-14(20)12-5-3-4-11(8-12)6-7-13(18)19/h3-8H,1-2H3,(H,18,19)(H,16,17,20)
InChIKeyYZMMNOZKNXPKJQ-UHFFFAOYSA-N
XLogP3.11
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 ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]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

3-[3-[(3,4-dimethyl-1,2-oxazol-5-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 77070299
N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-propan-2-yloxybenzamide
CID 6457482
(E)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(3-methoxyphenyl)prop-2-enamide
CID 8797787
3-[3-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]prop-2-enoic acid
CID 76906670
3-[3-[(3-methyl-4-pyridinyl)carbamoyl]phenyl]prop-2-enoic acid
CID 77004222
N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 18084540
N-(4,5-dimethyl-1,3-thiazol-2-yl)pyridine-3-carboxamide
CID 693380
N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-methylthiophene-3-carboxamide
CID 17191166
N-(4,5-dimethyl-1,3-thiazol-2-yl)pyridine-3-carboxamide;hydrochloride
CID 110756954
3-(3,4-dichlorophenyl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enamide
CID 896647
3-[3-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
CID 76907244
1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-[(E)-2-phenylethenyl]urea
CID 108903306

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]phenyl]prop-2-enoic acid (CID 76906990) is 3-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]phenyl]prop-2-enoic acid is Cc1nc(NC(=O)c2cccc(C=CC(=O)O)c2)sc1C.
What is the InChIKey of 3-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]phenyl]prop-2-enoic acid?
The InChIKey is YZMMNOZKNXPKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-9-10(2)21-15(16-9)17-14(20)12-5-3-4-11(8-12)6-7-13(18)19/h3-8H,1-2H3,(H,18,19)(H,16,17,20).
What are the key properties of 3-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]phenyl]prop-2-enoic acid?
3-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]phenyl]prop-2-enoic acid has a molecular weight of 302.36 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76906990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).