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

C16H11FN2O2S — CID 151901137

IUPAC3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2csc(Nc3ccccc3F)n2)c1
InChIInChI=1S/C16H11FN2O2S/c17-12-6-1-2-7-13(12)18-16-19-14(9-22-16)10-4-3-5-11(8-10)15(20)21/h1-9H,(H,18,19)(H,20,21)
InChIKeySSUFECODNVILSX-UHFFFAOYSA-N
MW314.34 g/mol
LogP4.39
Rot. Bonds4

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

3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]benzoic acid (PubChem CID 151901137) has the molecular formula C16H11FN2O2S and a molecular weight of 314.34 g/mol. Its IUPAC name is 3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]benzoic acid
PubChem CID151901137
Molecular FormulaC16H11FN2O2S
Molecular Weight314.34 g/mol
Exact Mass314.05
IUPAC Name3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2csc(Nc3ccccc3F)n2)c1
InChIInChI=1S/C16H11FN2O2S/c17-12-6-1-2-7-13(12)18-16-19-14(9-22-16)10-4-3-5-11(8-10)15(20)21/h1-9H,(H,18,19)(H,20,21)
InChIKeySSUFECODNVILSX-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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Related Compounds

4-(2-Amino-1,3-thiazol-4-yl)benzoic acid
CID 613179
4-{[4-(4-Fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino}-2-hydroxybenzoic acid
CID 695906
4-{[4'-Methyl-2'-(propanoylamino)-4,5'-bi-1,3-thiazol-2-yl]amino}benzoic acid
CID 2230893
4-{[4-(2-Methoxyphenyl)-1,3-thiazol-2-yl]amino}benzoic acid
CID 24776309
4-(4-Pyridin-3-yl-thiazol-2-ylamino)-benzoic acid
CID 704565
4-[(4-Phenyl-1,3-thiazol-2-yl)amino]benzoic acid
CID 877536
CID 16195272
CID 16195272
4-(4,5,6,7-Tetrahydro-1,3-benzothiazol-2-ylamino)benzoic acid
CID 673346
3-[2-(2-Methylanilino)-1,3-thiazol-4-yl]benzoic acid
CID 147535030
N-(4-Phenyl-thiazol-2-yl)-phthalamic acid
CID 739384
3-(2'-Amino-4'-methyl-[4,5']bithiazolyl-2-ylamino)-benzoic acid
CID 1632882
(2-Anilino-4-phenyl-1,3-thiazol-5-yl)acetic acid
CID 950344

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]benzoic acid?
The IUPAC name of 3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]benzoic acid (CID 151901137) is 3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]benzoic acid.
What is the SMILES notation for 3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]benzoic acid?
The canonical SMILES for 3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]benzoic acid is O=C(O)c1cccc(-c2csc(Nc3ccccc3F)n2)c1.
What is the InChIKey of 3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]benzoic acid?
The InChIKey is SSUFECODNVILSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2O2S/c17-12-6-1-2-7-13(12)18-16-19-14(9-22-16)10-4-3-5-11(8-10)15(20)21/h1-9H,(H,18,19)(H,20,21).
What are the key properties of 3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]benzoic acid?
3-[2-(2-fluoroanilino)-1,3-thiazol-4-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 3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]benzoic acid is sourced from PubChem (CID 151901137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).