2-bromo-6-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoic acid

C14H14BrN3O2S — CID 114888036

IUPAC2-bromo-6-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoic acid
SMILESO=C(O)c1c(Br)cccc1N1CCN(c2nccs2)CC1
InChIInChI=1S/C14H14BrN3O2S/c15-10-2-1-3-11(12(10)13(19)20)17-5-7-18(8-6-17)14-16-4-9-21-14/h1-4,9H,5-8H2,(H,19,20)
InChIKeyVBVASAZVTQNHAA-UHFFFAOYSA-N
MW368.26 g/mol
LogP2.93
Rot. Bonds3

About 2-bromo-6-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoic acid

2-bromo-6-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoic acid (PubChem CID 114888036) has the molecular formula C14H14BrN3O2S and a molecular weight of 368.26 g/mol. Its IUPAC name is 2-bromo-6-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-bromo-6-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoic acid
PubChem CID114888036
Molecular FormulaC14H14BrN3O2S
Molecular Weight368.26 g/mol
Exact Mass367.00
IUPAC Name2-bromo-6-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoic acid
SMILESO=C(O)c1c(Br)cccc1N1CCN(c2nccs2)CC1
InChIInChI=1S/C14H14BrN3O2S/c15-10-2-1-3-11(12(10)13(19)20)17-5-7-18(8-6-17)14-16-4-9-21-14/h1-4,9H,5-8H2,(H,19,20)
InChIKeyVBVASAZVTQNHAA-UHFFFAOYSA-N
XLogP2.93
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.26
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2,6-dihydroxyphenyl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 103748970
3-fluoro-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoic acid
CID 62649639
1-[4-bromo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]phenyl]ethanone
CID 82956334
2-fluoro-6-[4-(1,3-thiazol-2-yl)piperazin-1-yl]aniline
CID 60783049
5-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]thiophene-2-carboxylic acid
CID 43414558
2-bromo-N-[2-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl]benzamide
CID 39507528
2-bromo-6-(4-tert-butylpiperidin-1-yl)benzoic acid
CID 114888088
2-hydroxy-2-phenyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 111432215
(2-bromo-5-methylphenyl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 80973187
(1-phenylcyclopropyl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 34004993
cyclopropyl-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 53498835
5-bromo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzenecarbothioamide
CID 114891210

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoic acid?
The IUPAC name of 2-bromo-6-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoic acid (CID 114888036) is 2-bromo-6-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoic acid.
What is the SMILES notation for 2-bromo-6-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoic acid?
The canonical SMILES for 2-bromo-6-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoic acid is O=C(O)c1c(Br)cccc1N1CCN(c2nccs2)CC1.
What is the InChIKey of 2-bromo-6-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoic acid?
The InChIKey is VBVASAZVTQNHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O2S/c15-10-2-1-3-11(12(10)13(19)20)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 2-bromo-6-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoic acid?
2-bromo-6-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoic acid has a molecular weight of 368.26 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoic acid is sourced from PubChem (CID 114888036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).