5-bromo-2-(1,3-thiazol-4-ylmethylamino)benzoic acid

C11H9BrN2O2S — CID 114895801

IUPAC5-bromo-2-(1,3-thiazol-4-ylmethylamino)benzoic acid
SMILESO=C(O)c1cc(Br)ccc1NCc1cscn1
InChIInChI=1S/C11H9BrN2O2S/c12-7-1-2-10(9(3-7)11(15)16)13-4-8-5-17-6-14-8/h1-3,5-6,13H,4H2,(H,15,16)
InChIKeyODQWQVYAGZIBOQ-UHFFFAOYSA-N
MW313.18 g/mol
LogP3.22
Rot. Bonds4

About 5-bromo-2-(1,3-thiazol-4-ylmethylamino)benzoic acid

5-bromo-2-(1,3-thiazol-4-ylmethylamino)benzoic acid (PubChem CID 114895801) has the molecular formula C11H9BrN2O2S and a molecular weight of 313.18 g/mol. Its IUPAC name is 5-bromo-2-(1,3-thiazol-4-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(1,3-thiazol-4-ylmethylamino)benzoic acid
PubChem CID114895801
Molecular FormulaC11H9BrN2O2S
Molecular Weight313.18 g/mol
Exact Mass311.96
IUPAC Name5-bromo-2-(1,3-thiazol-4-ylmethylamino)benzoic acid
SMILESO=C(O)c1cc(Br)ccc1NCc1cscn1
InChIInChI=1S/C11H9BrN2O2S/c12-7-1-2-10(9(3-7)11(15)16)13-4-8-5-17-6-14-8/h1-3,5-6,13H,4H2,(H,15,16)
InChIKeyODQWQVYAGZIBOQ-UHFFFAOYSA-N
XLogP3.22
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-thiazol-4-ylmethylamino)pyridine-3-carboxylic acid
CID 81244868
5-bromo-2-[(4-methylthiophen-3-yl)methylamino]benzoic acid
CID 114895904
5-bromo-2-(pyridin-4-ylmethylamino)benzoic acid
CID 58989767
5-bromo-2-methoxy-N-(1,3-thiazol-4-ylmethyl)aniline
CID 61223553
5-bromo-2-(ethylamino)benzoic acid
CID 12925315
5-amino-2-fluoro-4-(1,3-thiazol-4-ylmethylamino)benzoic acid
CID 113394261
2-bromo-1-N-(1,3-thiazol-4-ylmethyl)benzene-1,4-diamine
CID 63830938
5-bromo-2-(1,2-oxazol-5-ylmethylamino)benzoic acid
CID 106423276
methyl 2-(1,3-thiazol-4-ylmethylamino)benzoate
CID 60684068
5-bromo-2-[2-(1,3-thiazol-4-yl)ethylamino]pyridine-3-carboxylic acid
CID 55260858
2-amino-5-(1,3-thiazol-4-ylmethylamino)benzamide
CID 63825784
3-amino-4-(1,3-thiazol-4-ylmethylamino)benzamide
CID 63829683

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1,3-thiazol-4-ylmethylamino)benzoic acid?
The IUPAC name of 5-bromo-2-(1,3-thiazol-4-ylmethylamino)benzoic acid (CID 114895801) is 5-bromo-2-(1,3-thiazol-4-ylmethylamino)benzoic acid.
What is the SMILES notation for 5-bromo-2-(1,3-thiazol-4-ylmethylamino)benzoic acid?
The canonical SMILES for 5-bromo-2-(1,3-thiazol-4-ylmethylamino)benzoic acid is O=C(O)c1cc(Br)ccc1NCc1cscn1.
What is the InChIKey of 5-bromo-2-(1,3-thiazol-4-ylmethylamino)benzoic acid?
The InChIKey is ODQWQVYAGZIBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O2S/c12-7-1-2-10(9(3-7)11(15)16)13-4-8-5-17-6-14-8/h1-3,5-6,13H,4H2,(H,15,16).
What are the key properties of 5-bromo-2-(1,3-thiazol-4-ylmethylamino)benzoic acid?
5-bromo-2-(1,3-thiazol-4-ylmethylamino)benzoic acid has a molecular weight of 313.18 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1,3-thiazol-4-ylmethylamino)benzoic acid is sourced from PubChem (CID 114895801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).