2-tert-butyl-4-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid

C16H17FN2O3S — CID 69476993

IUPAC2-tert-butyl-4-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)c1nc(CC(=O)Nc2cccc(F)c2)c(C(=O)O)s1
InChIInChI=1S/C16H17FN2O3S/c1-16(2,3)15-19-11(13(23-15)14(21)22)8-12(20)18-10-6-4-5-9(17)7-10/h4-7H,8H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyGIHBMXBSENKZGP-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.46
Rot. Bonds4

About 2-tert-butyl-4-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid

2-tert-butyl-4-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 69476993) has the molecular formula C16H17FN2O3S and a molecular weight of 336.39 g/mol. Its IUPAC name is 2-tert-butyl-4-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid
PubChem CID69476993
Molecular FormulaC16H17FN2O3S
Molecular Weight336.39 g/mol
Exact Mass336.09
IUPAC Name2-tert-butyl-4-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)c1nc(CC(=O)Nc2cccc(F)c2)c(C(=O)O)s1
InChIInChI=1S/C16H17FN2O3S/c1-16(2,3)15-19-11(13(23-15)14(21)22)8-12(20)18-10-6-4-5-9(17)7-10/h4-7H,8H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyGIHBMXBSENKZGP-UHFFFAOYSA-N
XLogP3.46
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-tert-butyl-4-[(3-fluorophenyl)methyl]-1,3-thiazole-5-carboxylic acid
CID 69474569
N-[4-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 27397465
N-(3-fluorophenyl)-2-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 110862703
2-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79791972
2-chloro-N-(3-fluorophenyl)acetamide
CID 2388931
N-(3-fluorophenyl)-2-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)acetamide
CID 110329008
4-tert-butyl-N-[2-(3-fluoroanilino)-2-oxoethyl]benzamide
CID 772126
4,4,4-trifluoro-N-(3-fluorophenyl)-3-oxobutanamide
CID 11391010
4-[[2-(3-fluorophenyl)acetyl]amino]benzoic acid
CID 18070264
2-(3,3-dimethylbutan-2-ylamino)-N-(3-fluorophenyl)acetamide
CID 115626967
N-(3-fluorophenyl)-2-(2H-tetrazol-5-yl)acetamide
CID 110499400
N-(3-fluorophenyl)-2-(4-methylsulfonylphenyl)acetamide
CID 110771361

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid (CID 69476993) is 2-tert-butyl-4-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid is CC(C)(C)c1nc(CC(=O)Nc2cccc(F)c2)c(C(=O)O)s1.
What is the InChIKey of 2-tert-butyl-4-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is GIHBMXBSENKZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O3S/c1-16(2,3)15-19-11(13(23-15)14(21)22)8-12(20)18-10-6-4-5-9(17)7-10/h4-7H,8H2,1-3H3,(H,18,20)(H,21,22).
What are the key properties of 2-tert-butyl-4-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid?
2-tert-butyl-4-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 336.39 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 69476993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).