3-(1,3-thiazol-4-yl)-4-[4-(trifluoromethyl)anilino]benzoic acid

C17H11F3N2O2S — CID 138683063

IUPAC3-(1,3-thiazol-4-yl)-4-[4-(trifluoromethyl)anilino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c(-c2cscn2)c1
InChIInChI=1S/C17H11F3N2O2S/c18-17(19,20)11-2-4-12(5-3-11)22-14-6-1-10(16(23)24)7-13(14)15-8-25-9-21-15/h1-9,22H,(H,23,24)
InChIKeyPNVRVJWJXALHHD-UHFFFAOYSA-N
MW364.35 g/mol
LogP5.27
Rot. Bonds4

About 3-(1,3-thiazol-4-yl)-4-[4-(trifluoromethyl)anilino]benzoic acid

3-(1,3-thiazol-4-yl)-4-[4-(trifluoromethyl)anilino]benzoic acid (PubChem CID 138683063) has the molecular formula C17H11F3N2O2S and a molecular weight of 364.35 g/mol. Its IUPAC name is 3-(1,3-thiazol-4-yl)-4-[4-(trifluoromethyl)anilino]benzoic acid.

Molecular Properties

Compound Name3-(1,3-thiazol-4-yl)-4-[4-(trifluoromethyl)anilino]benzoic acid
PubChem CID138683063
Molecular FormulaC17H11F3N2O2S
Molecular Weight364.35 g/mol
Exact Mass364.05
IUPAC Name3-(1,3-thiazol-4-yl)-4-[4-(trifluoromethyl)anilino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c(-c2cscn2)c1
InChIInChI=1S/C17H11F3N2O2S/c18-17(19,20)11-2-4-12(5-3-11)22-14-6-1-10(16(23)24)7-13(14)15-8-25-9-21-15/h1-9,22H,(H,23,24)
InChIKeyPNVRVJWJXALHHD-UHFFFAOYSA-N
XLogP5.27
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.35
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-thiazol-4-yl)-4-[4-(trifluoromethyl)anilino]benzoic acid?
The IUPAC name of 3-(1,3-thiazol-4-yl)-4-[4-(trifluoromethyl)anilino]benzoic acid (CID 138683063) is 3-(1,3-thiazol-4-yl)-4-[4-(trifluoromethyl)anilino]benzoic acid.
What is the SMILES notation for 3-(1,3-thiazol-4-yl)-4-[4-(trifluoromethyl)anilino]benzoic acid?
The canonical SMILES for 3-(1,3-thiazol-4-yl)-4-[4-(trifluoromethyl)anilino]benzoic acid is O=C(O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c(-c2cscn2)c1.
What is the InChIKey of 3-(1,3-thiazol-4-yl)-4-[4-(trifluoromethyl)anilino]benzoic acid?
The InChIKey is PNVRVJWJXALHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2O2S/c18-17(19,20)11-2-4-12(5-3-11)22-14-6-1-10(16(23)24)7-13(14)15-8-25-9-21-15/h1-9,22H,(H,23,24).
What are the key properties of 3-(1,3-thiazol-4-yl)-4-[4-(trifluoromethyl)anilino]benzoic acid?
3-(1,3-thiazol-4-yl)-4-[4-(trifluoromethyl)anilino]benzoic acid has a molecular weight of 364.35 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-thiazol-4-yl)-4-[4-(trifluoromethyl)anilino]benzoic acid is sourced from PubChem (CID 138683063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).