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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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).