3-[5-(bromomethyl)-2-methyl-1,3-thiazol-4-yl]benzoic acid

C12H10BrNO2S — CID 18613137

IUPAC3-[5-(bromomethyl)-2-methyl-1,3-thiazol-4-yl]benzoic acid
SMILESCc1nc(-c2cccc(C(=O)O)c2)c(CBr)s1
InChIInChI=1S/C12H10BrNO2S/c1-7-14-11(10(6-13)17-7)8-3-2-4-9(5-8)12(15)16/h2-5H,6H2,1H3,(H,15,16)
InChIKeyDRLQSAUHTBHPRB-UHFFFAOYSA-N
MW312.19 g/mol
LogP3.71
Rot. Bonds3

About 3-[5-(bromomethyl)-2-methyl-1,3-thiazol-4-yl]benzoic acid

3-[5-(bromomethyl)-2-methyl-1,3-thiazol-4-yl]benzoic acid (PubChem CID 18613137) has the molecular formula C12H10BrNO2S and a molecular weight of 312.19 g/mol. Its IUPAC name is 3-[5-(bromomethyl)-2-methyl-1,3-thiazol-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(bromomethyl)-2-methyl-1,3-thiazol-4-yl]benzoic acid
PubChem CID18613137
Molecular FormulaC12H10BrNO2S
Molecular Weight312.19 g/mol
Exact Mass310.96
IUPAC Name3-[5-(bromomethyl)-2-methyl-1,3-thiazol-4-yl]benzoic acid
SMILESCc1nc(-c2cccc(C(=O)O)c2)c(CBr)s1
InChIInChI=1S/C12H10BrNO2S/c1-7-14-11(10(6-13)17-7)8-3-2-4-9(5-8)12(15)16/h2-5H,6H2,1H3,(H,15,16)
InChIKeyDRLQSAUHTBHPRB-UHFFFAOYSA-N
XLogP3.71
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(bromomethyl)-2-methyl-1,3-thiazol-4-yl]benzoic acid?
The IUPAC name of 3-[5-(bromomethyl)-2-methyl-1,3-thiazol-4-yl]benzoic acid (CID 18613137) is 3-[5-(bromomethyl)-2-methyl-1,3-thiazol-4-yl]benzoic acid.
What is the SMILES notation for 3-[5-(bromomethyl)-2-methyl-1,3-thiazol-4-yl]benzoic acid?
The canonical SMILES for 3-[5-(bromomethyl)-2-methyl-1,3-thiazol-4-yl]benzoic acid is Cc1nc(-c2cccc(C(=O)O)c2)c(CBr)s1.
What is the InChIKey of 3-[5-(bromomethyl)-2-methyl-1,3-thiazol-4-yl]benzoic acid?
The InChIKey is DRLQSAUHTBHPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO2S/c1-7-14-11(10(6-13)17-7)8-3-2-4-9(5-8)12(15)16/h2-5H,6H2,1H3,(H,15,16).
What are the key properties of 3-[5-(bromomethyl)-2-methyl-1,3-thiazol-4-yl]benzoic acid?
3-[5-(bromomethyl)-2-methyl-1,3-thiazol-4-yl]benzoic acid has a molecular weight of 312.19 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(bromomethyl)-2-methyl-1,3-thiazol-4-yl]benzoic acid is sourced from PubChem (CID 18613137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).