3-[2-[(4-bromo-1,3-thiazol-2-yl)amino]ethyl]benzoic acid

C12H11BrN2O2S — CID 79399210

IUPAC3-[2-[(4-bromo-1,3-thiazol-2-yl)amino]ethyl]benzoic acid
SMILESO=C(O)c1cccc(CCNc2nc(Br)cs2)c1
InChIInChI=1S/C12H11BrN2O2S/c13-10-7-18-12(15-10)14-5-4-8-2-1-3-9(6-8)11(16)17/h1-3,6-7H,4-5H2,(H,14,15)(H,16,17)
InChIKeyASUJLGVKIRLOEE-UHFFFAOYSA-N
MW327.20 g/mol
LogP3.26
Rot. Bonds5

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

3-[2-[(4-bromo-1,3-thiazol-2-yl)amino]ethyl]benzoic acid (PubChem CID 79399210) has the molecular formula C12H11BrN2O2S and a molecular weight of 327.20 g/mol. Its IUPAC name is 3-[2-[(4-bromo-1,3-thiazol-2-yl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(4-bromo-1,3-thiazol-2-yl)amino]ethyl]benzoic acid
PubChem CID79399210
Molecular FormulaC12H11BrN2O2S
Molecular Weight327.20 g/mol
Exact Mass325.97
IUPAC Name3-[2-[(4-bromo-1,3-thiazol-2-yl)amino]ethyl]benzoic acid
SMILESO=C(O)c1cccc(CCNc2nc(Br)cs2)c1
InChIInChI=1S/C12H11BrN2O2S/c13-10-7-18-12(15-10)14-5-4-8-2-1-3-9(6-8)11(16)17/h1-3,6-7H,4-5H2,(H,14,15)(H,16,17)
InChIKeyASUJLGVKIRLOEE-UHFFFAOYSA-N
XLogP3.26
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[(5-bromothiophene-3-carbonyl)amino]ethyl]benzoic acid
CID 63794042
3-[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]ethyl]benzoic acid
CID 63793372
3-[2-(pyridin-4-ylamino)ethyl]benzoic acid
CID 55236658
3-[2-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]ethyl]benzoic acid
CID 114786014
2-[2-[2-(3-methylphenyl)ethylamino]-1,3-thiazol-4-yl]acetic acid
CID 80576799
3-[2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]benzoic acid
CID 63795475
3-[2-(carboxymethylamino)ethyl]benzoic acid
CID 177277751
3-(2-phenylethylamino)benzoic acid
CID 43139401
6-[(4-bromo-1,3-thiazol-2-yl)amino]hexanoic acid
CID 79400565
2-[2-(4-chlorophenyl)ethylamino]-1,3-thiazole-4-carboxylic acid
CID 80568324
3-[2-(thiophene-2-carbonylamino)ethyl]benzoic acid
CID 55235306
3-[2-[(4-methylthiophene-3-carbonyl)amino]ethyl]benzoic acid
CID 75356313

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-bromo-1,3-thiazol-2-yl)amino]ethyl]benzoic acid?
The IUPAC name of 3-[2-[(4-bromo-1,3-thiazol-2-yl)amino]ethyl]benzoic acid (CID 79399210) is 3-[2-[(4-bromo-1,3-thiazol-2-yl)amino]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[(4-bromo-1,3-thiazol-2-yl)amino]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[(4-bromo-1,3-thiazol-2-yl)amino]ethyl]benzoic acid is O=C(O)c1cccc(CCNc2nc(Br)cs2)c1.
What is the InChIKey of 3-[2-[(4-bromo-1,3-thiazol-2-yl)amino]ethyl]benzoic acid?
The InChIKey is ASUJLGVKIRLOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2S/c13-10-7-18-12(15-10)14-5-4-8-2-1-3-9(6-8)11(16)17/h1-3,6-7H,4-5H2,(H,14,15)(H,16,17).
What are the key properties of 3-[2-[(4-bromo-1,3-thiazol-2-yl)amino]ethyl]benzoic acid?
3-[2-[(4-bromo-1,3-thiazol-2-yl)amino]ethyl]benzoic acid has a molecular weight of 327.20 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-bromo-1,3-thiazol-2-yl)amino]ethyl]benzoic acid is sourced from PubChem (CID 79399210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).