2-(4-fluoro-N-methylanilino)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid

C14H15FN2O2S — CID 79393052

IUPAC2-(4-fluoro-N-methylanilino)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCC(C)c1nc(N(C)c2ccc(F)cc2)sc1C(=O)O
InChIInChI=1S/C14H15FN2O2S/c1-8(2)11-12(13(18)19)20-14(16-11)17(3)10-6-4-9(15)5-7-10/h4-8H,1-3H3,(H,18,19)
InChIKeyJECQOCNWGPJFJC-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.87
Rot. Bonds4

About 2-(4-fluoro-N-methylanilino)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid

2-(4-fluoro-N-methylanilino)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid (PubChem CID 79393052) has the molecular formula C14H15FN2O2S and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-(4-fluoro-N-methylanilino)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluoro-N-methylanilino)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
PubChem CID79393052
Molecular FormulaC14H15FN2O2S
Molecular Weight294.35 g/mol
Exact Mass294.08
IUPAC Name2-(4-fluoro-N-methylanilino)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCC(C)c1nc(N(C)c2ccc(F)cc2)sc1C(=O)O
InChIInChI=1S/C14H15FN2O2S/c1-8(2)11-12(13(18)19)20-14(16-11)17(3)10-6-4-9(15)5-7-10/h4-8H,1-3H3,(H,18,19)
InChIKeyJECQOCNWGPJFJC-UHFFFAOYSA-N
XLogP3.87
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(N-ethyl-4-fluoroanilino)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 79396693
2-(2-fluoro-N-methylanilino)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 79392561
2-[(1-ethylpiperidin-4-yl)-methylamino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 79396706
2-(3-fluoro-N-methylanilino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 62765130
2-[cyclopropyl(ethyl)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 79393479
2-[methyl(pyridin-3-ylmethyl)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 79393553
2-(N-ethyl-3-methylanilino)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 79396688
4-propan-2-yl-2-[propan-2-yl(propyl)amino]-1,3-thiazole-5-carboxylic acid
CID 79393407
2-[methyl(1,3-thiazol-4-ylmethyl)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 79392979
2-[cyclopentyl(ethyl)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 79392907
5-acetyl-2-(4-methoxy-N-methylanilino)-1,3-thiazole-4-carboxylic acid
CID 106697276
4-ethyl-2-(4-methoxy-N-methylanilino)-1,3-thiazole-5-carboxylic acid
CID 62763927

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-N-methylanilino)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(4-fluoro-N-methylanilino)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid (CID 79393052) is 2-(4-fluoro-N-methylanilino)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-fluoro-N-methylanilino)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(4-fluoro-N-methylanilino)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid is CC(C)c1nc(N(C)c2ccc(F)cc2)sc1C(=O)O.
What is the InChIKey of 2-(4-fluoro-N-methylanilino)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The InChIKey is JECQOCNWGPJFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2S/c1-8(2)11-12(13(18)19)20-14(16-11)17(3)10-6-4-9(15)5-7-10/h4-8H,1-3H3,(H,18,19).
What are the key properties of 2-(4-fluoro-N-methylanilino)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
2-(4-fluoro-N-methylanilino)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid has a molecular weight of 294.35 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-N-methylanilino)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 79393052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).