2-bromo-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid

C11H8BrClN2O2S — CID 168579944

IUPAC2-bromo-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
SMILESO=C(O)c1cccc(NCc2cnc(Cl)s2)c1Br
InChIInChI=1S/C11H8BrClN2O2S/c12-9-7(10(16)17)2-1-3-8(9)14-4-6-5-15-11(13)18-6/h1-3,5,14H,4H2,(H,16,17)
InChIKeyJBKUUDIKKUBGOS-UHFFFAOYSA-N
MW347.62 g/mol
LogP3.87
Rot. Bonds4

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

2-bromo-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid (PubChem CID 168579944) has the molecular formula C11H8BrClN2O2S and a molecular weight of 347.62 g/mol. Its IUPAC name is 2-bromo-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-bromo-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
PubChem CID168579944
Molecular FormulaC11H8BrClN2O2S
Molecular Weight347.62 g/mol
Exact Mass345.92
IUPAC Name2-bromo-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
SMILESO=C(O)c1cccc(NCc2cnc(Cl)s2)c1Br
InChIInChI=1S/C11H8BrClN2O2S/c12-9-7(10(16)17)2-1-3-8(9)14-4-6-5-15-11(13)18-6/h1-3,5,14H,4H2,(H,16,17)
InChIKeyJBKUUDIKKUBGOS-UHFFFAOYSA-N
XLogP3.87
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.62
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxyphenyl]ethanone
CID 168580226
1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-2,2,2-trifluoroethanone
CID 168580944
methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-phenylbenzoate
CID 168581543
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-(trifluoromethoxy)benzoic acid
CID 168580187
2-bromo-6-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzenethiol
CID 168583358
3-bromo-6-chloro-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 168581710
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-cyclopropylbenzamide
CID 168579845
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-iodo-2-methoxybenzoic acid
CID 168583321
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-propylbenzamide
CID 168579862
4-(benzylamino)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 168579723
3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 168580143
1-[5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]ethanone
CID 168582868

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid?
The IUPAC name of 2-bromo-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid (CID 168579944) is 2-bromo-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid.
What is the SMILES notation for 2-bromo-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid?
The canonical SMILES for 2-bromo-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid is O=C(O)c1cccc(NCc2cnc(Cl)s2)c1Br.
What is the InChIKey of 2-bromo-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid?
The InChIKey is JBKUUDIKKUBGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClN2O2S/c12-9-7(10(16)17)2-1-3-8(9)14-4-6-5-15-11(13)18-6/h1-3,5,14H,4H2,(H,16,17).
What are the key properties of 2-bromo-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid?
2-bromo-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid has a molecular weight of 347.62 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid is sourced from PubChem (CID 168579944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).