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

C12H10BrFN2O2S — CID 107540309

IUPAC2-bromo-3-fluoro-4-[2-(1,3-thiazol-4-yl)ethylamino]benzoic acid
SMILESO=C(O)c1ccc(NCCc2cscn2)c(F)c1Br
InChIInChI=1S/C12H10BrFN2O2S/c13-10-8(12(17)18)1-2-9(11(10)14)15-4-3-7-5-19-6-16-7/h1-2,5-6,15H,3-4H2,(H,17,18)
InChIKeyTUVLZIXAGNTUJZ-UHFFFAOYSA-N
MW345.19 g/mol
LogP3.40
Rot. Bonds5

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

2-bromo-3-fluoro-4-[2-(1,3-thiazol-4-yl)ethylamino]benzoic acid (PubChem CID 107540309) has the molecular formula C12H10BrFN2O2S and a molecular weight of 345.19 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[2-(1,3-thiazol-4-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[2-(1,3-thiazol-4-yl)ethylamino]benzoic acid
PubChem CID107540309
Molecular FormulaC12H10BrFN2O2S
Molecular Weight345.19 g/mol
Exact Mass343.96
IUPAC Name2-bromo-3-fluoro-4-[2-(1,3-thiazol-4-yl)ethylamino]benzoic acid
SMILESO=C(O)c1ccc(NCCc2cscn2)c(F)c1Br
InChIInChI=1S/C12H10BrFN2O2S/c13-10-8(12(17)18)1-2-9(11(10)14)15-4-3-7-5-19-6-16-7/h1-2,5-6,15H,3-4H2,(H,17,18)
InChIKeyTUVLZIXAGNTUJZ-UHFFFAOYSA-N
XLogP3.40
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-4-[2-(1,3-thiazol-4-yl)ethylamino]benzoic acid
CID 55260097
2-bromo-3-fluoro-4-(propylamino)benzoic acid
CID 107539907
6-chloro-2-[2-(1,3-thiazol-4-yl)ethylamino]pyridine-3-carboxylic acid
CID 63824843
5-bromo-2-[2-(1,3-thiazol-4-yl)ethylamino]pyridine-3-carboxylic acid
CID 55260858
5-bromo-2-(1,3-thiazol-4-ylmethylamino)benzoic acid
CID 114895801
3,5-difluoro-4-[2-(1,3-thiazol-4-yl)ethylamino]benzoic acid
CID 63825206
2-bromo-3-fluoro-4-(2-methylpropylamino)benzoic acid
CID 107539913
1-[2-(1,3-thiazol-4-yl)ethylamino]isoquinoline-4-carboxylic acid
CID 106767085
2-bromo-3-fluoro-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid
CID 106307601
2-bromo-4-(2-bromoprop-2-enylamino)-3-fluorobenzoic acid
CID 107540479
2-bromo-4-[2-(2,2-difluoroethoxy)ethylamino]-3-fluorobenzoic acid
CID 114129111
3-fluoro-1-N-[2-(1,3-thiazol-4-yl)ethyl]benzene-1,2-diamine
CID 63829324

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[2-(1,3-thiazol-4-yl)ethylamino]benzoic acid?
The IUPAC name of 2-bromo-3-fluoro-4-[2-(1,3-thiazol-4-yl)ethylamino]benzoic acid (CID 107540309) is 2-bromo-3-fluoro-4-[2-(1,3-thiazol-4-yl)ethylamino]benzoic acid.
What is the SMILES notation for 2-bromo-3-fluoro-4-[2-(1,3-thiazol-4-yl)ethylamino]benzoic acid?
The canonical SMILES for 2-bromo-3-fluoro-4-[2-(1,3-thiazol-4-yl)ethylamino]benzoic acid is O=C(O)c1ccc(NCCc2cscn2)c(F)c1Br.
What is the InChIKey of 2-bromo-3-fluoro-4-[2-(1,3-thiazol-4-yl)ethylamino]benzoic acid?
The InChIKey is TUVLZIXAGNTUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2O2S/c13-10-8(12(17)18)1-2-9(11(10)14)15-4-3-7-5-19-6-16-7/h1-2,5-6,15H,3-4H2,(H,17,18).
What are the key properties of 2-bromo-3-fluoro-4-[2-(1,3-thiazol-4-yl)ethylamino]benzoic acid?
2-bromo-3-fluoro-4-[2-(1,3-thiazol-4-yl)ethylamino]benzoic acid has a molecular weight of 345.19 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-[2-(1,3-thiazol-4-yl)ethylamino]benzoic acid is sourced from PubChem (CID 107540309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).