3-bromo-6-chloro-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid

C11H7BrCl2N2O2S — CID 168581710

IUPAC3-bromo-6-chloro-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
SMILESO=C(O)c1c(Cl)ccc(Br)c1NCc1cnc(Cl)s1
InChIInChI=1S/C11H7BrCl2N2O2S/c12-6-1-2-7(13)8(10(17)18)9(6)15-3-5-4-16-11(14)19-5/h1-2,4,15H,3H2,(H,17,18)
InChIKeyHZQGORNARPEAEQ-UHFFFAOYSA-N
MW382.07 g/mol
LogP4.52
Rot. Bonds4

About 3-bromo-6-chloro-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid

3-bromo-6-chloro-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid (PubChem CID 168581710) has the molecular formula C11H7BrCl2N2O2S and a molecular weight of 382.07 g/mol. Its IUPAC name is 3-bromo-6-chloro-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name3-bromo-6-chloro-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
PubChem CID168581710
Molecular FormulaC11H7BrCl2N2O2S
Molecular Weight382.07 g/mol
Exact Mass379.88
IUPAC Name3-bromo-6-chloro-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
SMILESO=C(O)c1c(Cl)ccc(Br)c1NCc1cnc(Cl)s1
InChIInChI=1S/C11H7BrCl2N2O2S/c12-6-1-2-7(13)8(10(17)18)9(6)15-3-5-4-16-11(14)19-5/h1-2,4,15H,3H2,(H,17,18)
InChIKeyHZQGORNARPEAEQ-UHFFFAOYSA-N
XLogP4.52
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.07
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dibromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-6-fluorobenzoic acid
CID 168581375
2-bromo-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 168579944
2-[3-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]phenol
CID 168581714
3,4-dichloro-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 168583957
3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 168580143
2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4,6-dinitroaniline
CID 168580748
4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-iodo-3-methylaniline
CID 168582754
3-bromo-5-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 168584012
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxybenzoic acid
CID 168579616
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-(trifluoromethoxy)benzoic acid
CID 168580187
2,4-dibromo-1-[(2-chloro-1,3-thiazol-5-yl)methylamino]anthracene-9,10-dione
CID 168580735
4-(benzylamino)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 168579723

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-chloro-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid?
The IUPAC name of 3-bromo-6-chloro-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid (CID 168581710) is 3-bromo-6-chloro-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid.
What is the SMILES notation for 3-bromo-6-chloro-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid?
The canonical SMILES for 3-bromo-6-chloro-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid is O=C(O)c1c(Cl)ccc(Br)c1NCc1cnc(Cl)s1.
What is the InChIKey of 3-bromo-6-chloro-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid?
The InChIKey is HZQGORNARPEAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrCl2N2O2S/c12-6-1-2-7(13)8(10(17)18)9(6)15-3-5-4-16-11(14)19-5/h1-2,4,15H,3H2,(H,17,18).
What are the key properties of 3-bromo-6-chloro-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid?
3-bromo-6-chloro-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid has a molecular weight of 382.07 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-chloro-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid is sourced from PubChem (CID 168581710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).