3-bromo-5-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid

C13H13BrN2O2S — CID 102823310

IUPAC3-bromo-5-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid
SMILESCc1cnc(C(C)Nc2cc(Br)cc(C(=O)O)c2)s1
InChIInChI=1S/C13H13BrN2O2S/c1-7-6-15-12(19-7)8(2)16-11-4-9(13(17)18)3-10(14)5-11/h3-6,8,16H,1-2H3,(H,17,18)
InChIKeyXPSSMFYNGBHXSR-UHFFFAOYSA-N
MW341.23 g/mol
LogP4.09
Rot. Bonds4

About 3-bromo-5-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid

3-bromo-5-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid (PubChem CID 102823310) has the molecular formula C13H13BrN2O2S and a molecular weight of 341.23 g/mol. Its IUPAC name is 3-bromo-5-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name3-bromo-5-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid
PubChem CID102823310
Molecular FormulaC13H13BrN2O2S
Molecular Weight341.23 g/mol
Exact Mass339.99
IUPAC Name3-bromo-5-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid
SMILESCc1cnc(C(C)Nc2cc(Br)cc(C(=O)O)c2)s1
InChIInChI=1S/C13H13BrN2O2S/c1-7-6-15-12(19-7)8(2)16-11-4-9(13(17)18)3-10(14)5-11/h3-6,8,16H,1-2H3,(H,17,18)
InChIKeyXPSSMFYNGBHXSR-UHFFFAOYSA-N
XLogP4.09
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dibromo-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]benzamide
CID 103908469
2-amino-5-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid
CID 113387502
5-[1-(5-methyl-1,3-thiazol-2-yl)ethylcarbamoyl]furan-3-carboxylic acid
CID 104607848
3-bromo-5-(1-methylsulfinylpropan-2-ylamino)benzoic acid
CID 102823384
3-bromo-5-(1-methylsulfanylpropan-2-ylamino)benzoic acid
CID 102823351
3-bromo-5-[1-(diethylamino)propan-2-ylamino]benzoic acid
CID 102822580
2-bromo-4-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]benzoic acid
CID 107282266
5-bromo-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-nitropyridin-2-amine
CID 113387431
6-[1-(5-methyl-1,3-thiazol-2-yl)ethylcarbamoyl]pyrimidine-4-carboxylic acid
CID 139564980
5-bromo-4-methyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]thiophene-2-carboxamide
CID 112697622
3-[2-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]ethoxy]benzoic acid
CID 103263529
2,2-diethyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]-4-oxobutanoic acid
CID 115680494

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid?
The IUPAC name of 3-bromo-5-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid (CID 102823310) is 3-bromo-5-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid.
What is the SMILES notation for 3-bromo-5-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid?
The canonical SMILES for 3-bromo-5-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid is Cc1cnc(C(C)Nc2cc(Br)cc(C(=O)O)c2)s1.
What is the InChIKey of 3-bromo-5-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid?
The InChIKey is XPSSMFYNGBHXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2S/c1-7-6-15-12(19-7)8(2)16-11-4-9(13(17)18)3-10(14)5-11/h3-6,8,16H,1-2H3,(H,17,18).
What are the key properties of 3-bromo-5-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid?
3-bromo-5-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid has a molecular weight of 341.23 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid is sourced from PubChem (CID 102823310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).