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

C14H14FN3O2S — CID 62649639

IUPAC3-fluoro-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoic acid
SMILESO=C(O)c1cccc(F)c1N1CCN(c2nccs2)CC1
InChIInChI=1S/C14H14FN3O2S/c15-11-3-1-2-10(13(19)20)12(11)17-5-7-18(8-6-17)14-16-4-9-21-14/h1-4,9H,5-8H2,(H,19,20)
InChIKeyKZBQZUGRGGJYQT-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.31
Rot. Bonds3

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

3-fluoro-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoic acid (PubChem CID 62649639) has the molecular formula C14H14FN3O2S and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-fluoro-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoic acid
PubChem CID62649639
Molecular FormulaC14H14FN3O2S
Molecular Weight307.35 g/mol
Exact Mass307.08
IUPAC Name3-fluoro-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoic acid
SMILESO=C(O)c1cccc(F)c1N1CCN(c2nccs2)CC1
InChIInChI=1S/C14H14FN3O2S/c15-11-3-1-2-10(13(19)20)12(11)17-5-7-18(8-6-17)14-16-4-9-21-14/h1-4,9H,5-8H2,(H,19,20)
InChIKeyKZBQZUGRGGJYQT-UHFFFAOYSA-N
XLogP2.31
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-6-[4-(1,3-thiazol-2-yl)piperazin-1-yl]aniline
CID 60783049
2-(4-cyclopropylpiperazin-1-yl)-3-fluorobenzoic acid
CID 55101340
(2,6-dihydroxyphenyl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 103748970
2-bromo-6-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoic acid
CID 114888036
(2-fluoro-5-methylphenyl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 62511266
(1-phenylcyclopropyl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 34004993
3-methyl-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzenecarbothioamide
CID 107107732
1-(3-fluorophenyl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 62052707
2-(2-ethylimidazol-1-yl)-3-fluorobenzoic acid
CID 62648635
2-hydroxy-2-phenyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 111432215
N'-[(2,6-difluorophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 75468898
2-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]furan-3-carboxylic acid
CID 43477707

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoic acid?
The IUPAC name of 3-fluoro-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoic acid (CID 62649639) is 3-fluoro-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoic acid.
What is the SMILES notation for 3-fluoro-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoic acid?
The canonical SMILES for 3-fluoro-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoic acid is O=C(O)c1cccc(F)c1N1CCN(c2nccs2)CC1.
What is the InChIKey of 3-fluoro-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoic acid?
The InChIKey is KZBQZUGRGGJYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O2S/c15-11-3-1-2-10(13(19)20)12(11)17-5-7-18(8-6-17)14-16-4-9-21-14/h1-4,9H,5-8H2,(H,19,20).
What are the key properties of 3-fluoro-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoic acid?
3-fluoro-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoic acid has a molecular weight of 307.35 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoic acid is sourced from PubChem (CID 62649639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).