2-(4-fluoroanilino)-4-(1,3-thiazol-2-yl)benzoic acid

C16H11FN2O2S — CID 139804665

IUPAC2-(4-fluoroanilino)-4-(1,3-thiazol-2-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2nccs2)cc1Nc1ccc(F)cc1
InChIInChI=1S/C16H11FN2O2S/c17-11-2-4-12(5-3-11)19-14-9-10(15-18-7-8-22-15)1-6-13(14)16(20)21/h1-9,19H,(H,20,21)
InChIKeyIKLLSFZSFHBDAS-UHFFFAOYSA-N
MW314.34 g/mol
LogP4.39
Rot. Bonds4

About 2-(4-fluoroanilino)-4-(1,3-thiazol-2-yl)benzoic acid

2-(4-fluoroanilino)-4-(1,3-thiazol-2-yl)benzoic acid (PubChem CID 139804665) has the molecular formula C16H11FN2O2S and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-(4-fluoroanilino)-4-(1,3-thiazol-2-yl)benzoic acid.

Molecular Properties

Compound Name2-(4-fluoroanilino)-4-(1,3-thiazol-2-yl)benzoic acid
PubChem CID139804665
Molecular FormulaC16H11FN2O2S
Molecular Weight314.34 g/mol
Exact Mass314.05
IUPAC Name2-(4-fluoroanilino)-4-(1,3-thiazol-2-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2nccs2)cc1Nc1ccc(F)cc1
InChIInChI=1S/C16H11FN2O2S/c17-11-2-4-12(5-3-11)19-14-9-10(15-18-7-8-22-15)1-6-13(14)16(20)21/h1-9,19H,(H,20,21)
InChIKeyIKLLSFZSFHBDAS-UHFFFAOYSA-N
XLogP4.39
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoroanilino)-4-(1,3-thiazol-2-yl)benzoic acid?
The IUPAC name of 2-(4-fluoroanilino)-4-(1,3-thiazol-2-yl)benzoic acid (CID 139804665) is 2-(4-fluoroanilino)-4-(1,3-thiazol-2-yl)benzoic acid.
What is the SMILES notation for 2-(4-fluoroanilino)-4-(1,3-thiazol-2-yl)benzoic acid?
The canonical SMILES for 2-(4-fluoroanilino)-4-(1,3-thiazol-2-yl)benzoic acid is O=C(O)c1ccc(-c2nccs2)cc1Nc1ccc(F)cc1.
What is the InChIKey of 2-(4-fluoroanilino)-4-(1,3-thiazol-2-yl)benzoic acid?
The InChIKey is IKLLSFZSFHBDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2O2S/c17-11-2-4-12(5-3-11)19-14-9-10(15-18-7-8-22-15)1-6-13(14)16(20)21/h1-9,19H,(H,20,21).
What are the key properties of 2-(4-fluoroanilino)-4-(1,3-thiazol-2-yl)benzoic acid?
2-(4-fluoroanilino)-4-(1,3-thiazol-2-yl)benzoic acid has a molecular weight of 314.34 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoroanilino)-4-(1,3-thiazol-2-yl)benzoic acid is sourced from PubChem (CID 139804665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).