4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-2-ylcarbamoyl]benzoic acid

C16H18N2O3S — CID 119185819

IUPAC4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-2-ylcarbamoyl]benzoic acid
SMILESCc1nc(C(C)(C)NC(=O)c2ccc(C(=O)O)cc2)sc1C
InChIInChI=1S/C16H18N2O3S/c1-9-10(2)22-15(17-9)16(3,4)18-13(19)11-5-7-12(8-6-11)14(20)21/h5-8H,1-4H3,(H,18,19)(H,20,21)
InChIKeyPHSMEGBYGOSZKW-UHFFFAOYSA-N
MW318.40 g/mol
LogP3.12
Rot. Bonds4

About 4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-2-ylcarbamoyl]benzoic acid

4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-2-ylcarbamoyl]benzoic acid (PubChem CID 119185819) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-2-ylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-2-ylcarbamoyl]benzoic acid
PubChem CID119185819
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-2-ylcarbamoyl]benzoic acid
SMILESCc1nc(C(C)(C)NC(=O)c2ccc(C(=O)O)cc2)sc1C
InChIInChI=1S/C16H18N2O3S/c1-9-10(2)22-15(17-9)16(3,4)18-13(19)11-5-7-12(8-6-11)14(20)21/h5-8H,1-4H3,(H,18,19)(H,20,21)
InChIKeyPHSMEGBYGOSZKW-UHFFFAOYSA-N
XLogP3.12
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopropyl-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-2-yl]-6-oxo-1H-pyridine-4-carboxamide
CID 127903484
5-[2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-2-ylcarbamoyl]-2-ethylfuran-3-carboxylic acid
CID 120821938
3-amino-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-2-yl]propanamide;dihydrochloride
CID 119890095
3-amino-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-2-yl]-2-methylbutanamide;dihydrochloride
CID 120504074
4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-2-ylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673743
N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-2,3-dimethylquinoxaline-6-carboxamide
CID 74233745
3-amino-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-2-yl]-3-phenylpropanamide;dihydrochloride
CID 119953989
2-[(2R)-2-benzamidobutan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 124736642
N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-2-yl]-4-(methylamino)butanamide
CID 119890059
2-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylpropanoic acid
CID 116865676
2-cyclopent-2-en-1-yl-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-2-yl]acetamide
CID 56793632
4-[4-(tert-butylcarbamoyl)benzoyl]benzoic acid
CID 10892724

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-2-ylcarbamoyl]benzoic acid?
The IUPAC name of 4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-2-ylcarbamoyl]benzoic acid (CID 119185819) is 4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-2-ylcarbamoyl]benzoic acid.
What is the SMILES notation for 4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-2-ylcarbamoyl]benzoic acid?
The canonical SMILES for 4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-2-ylcarbamoyl]benzoic acid is Cc1nc(C(C)(C)NC(=O)c2ccc(C(=O)O)cc2)sc1C.
What is the InChIKey of 4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-2-ylcarbamoyl]benzoic acid?
The InChIKey is PHSMEGBYGOSZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-9-10(2)22-15(17-9)16(3,4)18-13(19)11-5-7-12(8-6-11)14(20)21/h5-8H,1-4H3,(H,18,19)(H,20,21).
What are the key properties of 4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-2-ylcarbamoyl]benzoic acid?
4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-2-ylcarbamoyl]benzoic acid has a molecular weight of 318.40 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-2-ylcarbamoyl]benzoic acid is sourced from PubChem (CID 119185819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).