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

C16H10BrNO2S — CID 143438317

IUPAC4-(4-bromo-5-phenyl-1,3-thiazol-2-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2nc(Br)c(-c3ccccc3)s2)cc1
InChIInChI=1S/C16H10BrNO2S/c17-14-13(10-4-2-1-3-5-10)21-15(18-14)11-6-8-12(9-7-11)16(19)20/h1-9H,(H,19,20)
InChIKeyOCBLPRVQJHAFIG-UHFFFAOYSA-N
MW360.23 g/mol
LogP4.94
Rot. Bonds3

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

4-(4-bromo-5-phenyl-1,3-thiazol-2-yl)benzoic acid (PubChem CID 143438317) has the molecular formula C16H10BrNO2S and a molecular weight of 360.23 g/mol. Its IUPAC name is 4-(4-bromo-5-phenyl-1,3-thiazol-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(4-bromo-5-phenyl-1,3-thiazol-2-yl)benzoic acid
PubChem CID143438317
Molecular FormulaC16H10BrNO2S
Molecular Weight360.23 g/mol
Exact Mass358.96
IUPAC Name4-(4-bromo-5-phenyl-1,3-thiazol-2-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2nc(Br)c(-c3ccccc3)s2)cc1
InChIInChI=1S/C16H10BrNO2S/c17-14-13(10-4-2-1-3-5-10)21-15(18-14)11-6-8-12(9-7-11)16(19)20/h1-9H,(H,19,20)
InChIKeyOCBLPRVQJHAFIG-UHFFFAOYSA-N
XLogP4.94
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.23
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-5-phenyl-1,3-thiazol-2-yl)benzoic acid?
The IUPAC name of 4-(4-bromo-5-phenyl-1,3-thiazol-2-yl)benzoic acid (CID 143438317) is 4-(4-bromo-5-phenyl-1,3-thiazol-2-yl)benzoic acid.
What is the SMILES notation for 4-(4-bromo-5-phenyl-1,3-thiazol-2-yl)benzoic acid?
The canonical SMILES for 4-(4-bromo-5-phenyl-1,3-thiazol-2-yl)benzoic acid is O=C(O)c1ccc(-c2nc(Br)c(-c3ccccc3)s2)cc1.
What is the InChIKey of 4-(4-bromo-5-phenyl-1,3-thiazol-2-yl)benzoic acid?
The InChIKey is OCBLPRVQJHAFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrNO2S/c17-14-13(10-4-2-1-3-5-10)21-15(18-14)11-6-8-12(9-7-11)16(19)20/h1-9H,(H,19,20).
What are the key properties of 4-(4-bromo-5-phenyl-1,3-thiazol-2-yl)benzoic acid?
4-(4-bromo-5-phenyl-1,3-thiazol-2-yl)benzoic acid has a molecular weight of 360.23 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-5-phenyl-1,3-thiazol-2-yl)benzoic acid is sourced from PubChem (CID 143438317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).