2-[(4-methyl-1,3-thiazol-5-yl)amino]-5-(trifluoromethyl)benzoic acid

C12H9F3N2O2S — CID 155452784

IUPAC2-[(4-methyl-1,3-thiazol-5-yl)amino]-5-(trifluoromethyl)benzoic acid
SMILESCc1ncsc1Nc1ccc(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C12H9F3N2O2S/c1-6-10(20-5-16-6)17-9-3-2-7(12(13,14)15)4-8(9)11(18)19/h2-5,17H,1H3,(H,18,19)
InChIKeyFCXCJTTVFDEVMZ-UHFFFAOYSA-N
MW302.28 g/mol
LogP3.91
Rot. Bonds3

About 2-[(4-methyl-1,3-thiazol-5-yl)amino]-5-(trifluoromethyl)benzoic acid

2-[(4-methyl-1,3-thiazol-5-yl)amino]-5-(trifluoromethyl)benzoic acid (PubChem CID 155452784) has the molecular formula C12H9F3N2O2S and a molecular weight of 302.28 g/mol. Its IUPAC name is 2-[(4-methyl-1,3-thiazol-5-yl)amino]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[(4-methyl-1,3-thiazol-5-yl)amino]-5-(trifluoromethyl)benzoic acid
PubChem CID155452784
Molecular FormulaC12H9F3N2O2S
Molecular Weight302.28 g/mol
Exact Mass302.03
IUPAC Name2-[(4-methyl-1,3-thiazol-5-yl)amino]-5-(trifluoromethyl)benzoic acid
SMILESCc1ncsc1Nc1ccc(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C12H9F3N2O2S/c1-6-10(20-5-16-6)17-9-3-2-7(12(13,14)15)4-8(9)11(18)19/h2-5,17H,1H3,(H,18,19)
InChIKeyFCXCJTTVFDEVMZ-UHFFFAOYSA-N
XLogP3.91
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-difluoro-2-methylanilino)-5-(trifluoromethyl)benzoic acid
CID 155452887
2-(methylcarbamoylamino)-5-(trifluoromethyl)benzoic acid
CID 22268814
2-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)benzoic acid
CID 114093515
2-(2-methylpropanoylamino)-5-(trifluoromethyl)benzoic acid
CID 66270088
2-(methylsulfamoylamino)-5-(trifluoromethyl)benzoic acid
CID 114806531
4-methyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 5297318
2-(butan-2-ylamino)-5-(trifluoromethyl)benzoic acid
CID 62711635
2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-(trifluoromethyl)benzoic acid
CID 106345777
2-(butylamino)-5-(trifluoromethyl)benzoic acid
CID 22143324
2-[(2-methylcyclopropyl)amino]-5-(trifluoromethyl)benzoic acid
CID 62710809
2-(propan-2-ylsulfonylamino)-5-(trifluoromethyl)benzoic acid
CID 66269364
2-[(2-aminoacetyl)amino]-5-(trifluoromethyl)benzoic acid
CID 66270672

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,3-thiazol-5-yl)amino]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[(4-methyl-1,3-thiazol-5-yl)amino]-5-(trifluoromethyl)benzoic acid (CID 155452784) is 2-[(4-methyl-1,3-thiazol-5-yl)amino]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[(4-methyl-1,3-thiazol-5-yl)amino]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[(4-methyl-1,3-thiazol-5-yl)amino]-5-(trifluoromethyl)benzoic acid is Cc1ncsc1Nc1ccc(C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-[(4-methyl-1,3-thiazol-5-yl)amino]-5-(trifluoromethyl)benzoic acid?
The InChIKey is FCXCJTTVFDEVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2S/c1-6-10(20-5-16-6)17-9-3-2-7(12(13,14)15)4-8(9)11(18)19/h2-5,17H,1H3,(H,18,19).
What are the key properties of 2-[(4-methyl-1,3-thiazol-5-yl)amino]-5-(trifluoromethyl)benzoic acid?
2-[(4-methyl-1,3-thiazol-5-yl)amino]-5-(trifluoromethyl)benzoic acid has a molecular weight of 302.28 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,3-thiazol-5-yl)amino]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 155452784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).