4-(3,4-dimethylphenyl)-2-(propanoylamino)-1,3-thiazole-5-carboxylic acid

C15H16N2O3S — CID 82226567

IUPAC4-(3,4-dimethylphenyl)-2-(propanoylamino)-1,3-thiazole-5-carboxylic acid
SMILESCCC(=O)Nc1nc(-c2ccc(C)c(C)c2)c(C(=O)O)s1
InChIInChI=1S/C15H16N2O3S/c1-4-11(18)16-15-17-12(13(21-15)14(19)20)10-6-5-8(2)9(3)7-10/h5-7H,4H2,1-3H3,(H,19,20)(H,16,17,18)
InChIKeyLSWRSGGNRVPJTB-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.47
Rot. Bonds4

About 4-(3,4-dimethylphenyl)-2-(propanoylamino)-1,3-thiazole-5-carboxylic acid

4-(3,4-dimethylphenyl)-2-(propanoylamino)-1,3-thiazole-5-carboxylic acid (PubChem CID 82226567) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)-2-(propanoylamino)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)-2-(propanoylamino)-1,3-thiazole-5-carboxylic acid
PubChem CID82226567
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name4-(3,4-dimethylphenyl)-2-(propanoylamino)-1,3-thiazole-5-carboxylic acid
SMILESCCC(=O)Nc1nc(-c2ccc(C)c(C)c2)c(C(=O)O)s1
InChIInChI=1S/C15H16N2O3S/c1-4-11(18)16-15-17-12(13(21-15)14(19)20)10-6-5-8(2)9(3)7-10/h5-7H,4H2,1-3H3,(H,19,20)(H,16,17,18)
InChIKeyLSWRSGGNRVPJTB-UHFFFAOYSA-N
XLogP3.47
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(butanoylamino)-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylic acid
CID 94970416
4-(4-fluoro-3-methylphenyl)-2-(methylamino)-1,3-thiazole-5-carboxylic acid
CID 82133814
2-[(dimethylamino)methyl]-4-(3,4-dimethylphenyl)-1,3-thiazole-5-carboxylic acid
CID 82227422
N-[4-(3,4-difluorophenyl)-5-methyl-1,3-thiazol-2-yl]propanamide
CID 24648632
2-[2-(dimethylamino)ethyl]-4-(3,4-dimethylphenyl)-1,3-thiazole-5-carboxylic acid
CID 82227648
4-(3-fluorophenyl)-2-[(2-methoxyacetyl)amino]-1,3-thiazole-5-carboxylic acid
CID 94970415
2-[(2-methoxyacetyl)amino]-4-pyridin-4-yl-1,3-thiazole-5-carboxylic acid
CID 82226599
1-[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-3-phenylurea
CID 58465398
2-[2-benzamido-4-(3,4-dimethylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 39200223
4-(3,4-dimethylphenyl)-2-pyridin-3-yl-1,3-thiazole-5-carboxylic acid
CID 94970742
2-acetamido-4-(3-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 82226564
2-(cyclopropanecarbonylamino)-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 94970422

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)-2-(propanoylamino)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-(3,4-dimethylphenyl)-2-(propanoylamino)-1,3-thiazole-5-carboxylic acid (CID 82226567) is 4-(3,4-dimethylphenyl)-2-(propanoylamino)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-(3,4-dimethylphenyl)-2-(propanoylamino)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-(3,4-dimethylphenyl)-2-(propanoylamino)-1,3-thiazole-5-carboxylic acid is CCC(=O)Nc1nc(-c2ccc(C)c(C)c2)c(C(=O)O)s1.
What is the InChIKey of 4-(3,4-dimethylphenyl)-2-(propanoylamino)-1,3-thiazole-5-carboxylic acid?
The InChIKey is LSWRSGGNRVPJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-4-11(18)16-15-17-12(13(21-15)14(19)20)10-6-5-8(2)9(3)7-10/h5-7H,4H2,1-3H3,(H,19,20)(H,16,17,18).
What are the key properties of 4-(3,4-dimethylphenyl)-2-(propanoylamino)-1,3-thiazole-5-carboxylic acid?
4-(3,4-dimethylphenyl)-2-(propanoylamino)-1,3-thiazole-5-carboxylic acid has a molecular weight of 304.37 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)-2-(propanoylamino)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82226567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).