3-[2-methyl-3-(1,3-thiazol-2-ylcarbamoyl)phenyl]prop-2-enoic acid

C14H12N2O3S — CID 77073019

IUPAC3-[2-methyl-3-(1,3-thiazol-2-ylcarbamoyl)phenyl]prop-2-enoic acid
SMILESCc1c(C=CC(=O)O)cccc1C(=O)Nc1nccs1
InChIInChI=1S/C14H12N2O3S/c1-9-10(5-6-12(17)18)3-2-4-11(9)13(19)16-14-15-7-8-20-14/h2-8H,1H3,(H,17,18)(H,15,16,19)
InChIKeyVEKBUDKFRXUTQH-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.80
Rot. Bonds4

About 3-[2-methyl-3-(1,3-thiazol-2-ylcarbamoyl)phenyl]prop-2-enoic acid

3-[2-methyl-3-(1,3-thiazol-2-ylcarbamoyl)phenyl]prop-2-enoic acid (PubChem CID 77073019) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is 3-[2-methyl-3-(1,3-thiazol-2-ylcarbamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-methyl-3-(1,3-thiazol-2-ylcarbamoyl)phenyl]prop-2-enoic acid
PubChem CID77073019
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Name3-[2-methyl-3-(1,3-thiazol-2-ylcarbamoyl)phenyl]prop-2-enoic acid
SMILESCc1c(C=CC(=O)O)cccc1C(=O)Nc1nccs1
InChIInChI=1S/C14H12N2O3S/c1-9-10(5-6-12(17)18)3-2-4-11(9)13(19)16-14-15-7-8-20-14/h2-8H,1H3,(H,17,18)(H,15,16,19)
InChIKeyVEKBUDKFRXUTQH-UHFFFAOYSA-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-[3-(dimethylaminocarbamoyl)-2-methylphenyl]prop-2-enoic acid
CID 83023500
2-methyl-3-nitro-N-(1,3-thiazol-2-yl)benzamide;hydrobromide
CID 162319898
3-[3-(tert-butylcarbamoyl)-2-methylphenyl]prop-2-enoic acid
CID 77073031
2,3-difluoro-N-(1,3-thiazol-2-yl)benzamide
CID 62650804
N-(1,3-thiazol-2-yl)benzamide;hydrochloride
CID 141066064
3-[2-methyl-3-(2-methylsulfonylethylcarbamoyl)phenyl]prop-2-enoic acid
CID 77072917
2-[(2-methylpropan-2-yl)oxy]-N-(1,3-thiazol-2-yl)benzamide
CID 110464702
3-[2-methyl-3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]prop-2-enoic acid
CID 77073029
3-amino-2-(methylamino)-N-(1,3-thiazol-2-yl)benzamide
CID 143922390
3-[2-methyl-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]prop-2-enoic acid
CID 77073023
2-methyl-4-phenyl-3-(1,3-thiazol-2-ylcarbamoyl)benzoic acid
CID 91062779
2,4-dimethyl-N-(1,3-thiazol-2-yl)benzamide
CID 953286

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-3-(1,3-thiazol-2-ylcarbamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-methyl-3-(1,3-thiazol-2-ylcarbamoyl)phenyl]prop-2-enoic acid (CID 77073019) is 3-[2-methyl-3-(1,3-thiazol-2-ylcarbamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-methyl-3-(1,3-thiazol-2-ylcarbamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-methyl-3-(1,3-thiazol-2-ylcarbamoyl)phenyl]prop-2-enoic acid is Cc1c(C=CC(=O)O)cccc1C(=O)Nc1nccs1.
What is the InChIKey of 3-[2-methyl-3-(1,3-thiazol-2-ylcarbamoyl)phenyl]prop-2-enoic acid?
The InChIKey is VEKBUDKFRXUTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S/c1-9-10(5-6-12(17)18)3-2-4-11(9)13(19)16-14-15-7-8-20-14/h2-8H,1H3,(H,17,18)(H,15,16,19).
What are the key properties of 3-[2-methyl-3-(1,3-thiazol-2-ylcarbamoyl)phenyl]prop-2-enoic acid?
3-[2-methyl-3-(1,3-thiazol-2-ylcarbamoyl)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 3-[2-methyl-3-(1,3-thiazol-2-ylcarbamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 77073019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).