2-(butanoylamino)-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylic acid

C14H13FN2O3S — CID 94970416

IUPAC2-(butanoylamino)-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylic acid
SMILESCCCC(=O)Nc1nc(-c2ccc(F)cc2)c(C(=O)O)s1
InChIInChI=1S/C14H13FN2O3S/c1-2-3-10(18)16-14-17-11(12(21-14)13(19)20)8-4-6-9(15)7-5-8/h4-7H,2-3H2,1H3,(H,19,20)(H,16,17,18)
InChIKeyWBLYXVVHDXDDDU-UHFFFAOYSA-N
MW308.33 g/mol
LogP3.39
Rot. Bonds5

About 2-(butanoylamino)-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylic acid

2-(butanoylamino)-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 94970416) has the molecular formula C14H13FN2O3S and a molecular weight of 308.33 g/mol. Its IUPAC name is 2-(butanoylamino)-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(butanoylamino)-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylic acid
PubChem CID94970416
Molecular FormulaC14H13FN2O3S
Molecular Weight308.33 g/mol
Exact Mass308.06
IUPAC Name2-(butanoylamino)-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylic acid
SMILESCCCC(=O)Nc1nc(-c2ccc(F)cc2)c(C(=O)O)s1
InChIInChI=1S/C14H13FN2O3S/c1-2-3-10(18)16-14-17-11(12(21-14)13(19)20)8-4-6-9(15)7-5-8/h4-7H,2-3H2,1H3,(H,19,20)(H,16,17,18)
InChIKeyWBLYXVVHDXDDDU-UHFFFAOYSA-N
XLogP3.39
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]pentanamide
CID 19210425
N-(4,5-diphenyl-1,3-thiazol-2-yl)butanamide
CID 4099246
3-chloro-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]propanamide
CID 19226381
4-[[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 3431018
N-[4-(4-fluorophenyl)-5-propyl-1,3-thiazol-2-yl]-4-oxo-4-phenylbutanamide
CID 126204500
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]butanamide
CID 704241
4-(3,4-dimethylphenyl)-2-(propanoylamino)-1,3-thiazole-5-carboxylic acid
CID 82226567
ethyl 2-[[2-(4-fluorophenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 7597186
N-[4-(4-fluorophenyl)-5-propyl-1,3-thiazol-2-yl]-4-(4-methoxyphenyl)-4-oxobutanamide
CID 126206369
4-(3-fluorophenyl)-2-[(2-methoxyacetyl)amino]-1,3-thiazole-5-carboxylic acid
CID 94970415
2-amino-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide
CID 39177617
2-[(2-methoxyacetyl)amino]-4-pyridin-4-yl-1,3-thiazole-5-carboxylic acid
CID 82226599

Frequently Asked Questions

What is the IUPAC name of 2-(butanoylamino)-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(butanoylamino)-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylic acid (CID 94970416) is 2-(butanoylamino)-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(butanoylamino)-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(butanoylamino)-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylic acid is CCCC(=O)Nc1nc(-c2ccc(F)cc2)c(C(=O)O)s1.
What is the InChIKey of 2-(butanoylamino)-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is WBLYXVVHDXDDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O3S/c1-2-3-10(18)16-14-17-11(12(21-14)13(19)20)8-4-6-9(15)7-5-8/h4-7H,2-3H2,1H3,(H,19,20)(H,16,17,18).
What are the key properties of 2-(butanoylamino)-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylic acid?
2-(butanoylamino)-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 308.33 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butanoylamino)-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 94970416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).