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

C11H8BrNO4S2 — CID 43323123

IUPAC2-bromo-5-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)Cc2cscn2)ccc1Br
InChIInChI=1S/C11H8BrNO4S2/c12-10-2-1-8(3-9(10)11(14)15)19(16,17)5-7-4-18-6-13-7/h1-4,6H,5H2,(H,14,15)
InChIKeyLRIJFFDGDINWLU-UHFFFAOYSA-N
MW362.23 g/mol
LogP2.58
Rot. Bonds4

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

2-bromo-5-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid (PubChem CID 43323123) has the molecular formula C11H8BrNO4S2 and a molecular weight of 362.23 g/mol. Its IUPAC name is 2-bromo-5-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name2-bromo-5-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid
PubChem CID43323123
Molecular FormulaC11H8BrNO4S2
Molecular Weight362.23 g/mol
Exact Mass360.91
IUPAC Name2-bromo-5-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)Cc2cscn2)ccc1Br
InChIInChI=1S/C11H8BrNO4S2/c12-10-2-1-8(3-9(10)11(14)15)19(16,17)5-7-4-18-6-13-7/h1-4,6H,5H2,(H,14,15)
InChIKeyLRIJFFDGDINWLU-UHFFFAOYSA-N
XLogP2.58
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.23
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid?
The IUPAC name of 2-bromo-5-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid (CID 43323123) is 2-bromo-5-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid.
What is the SMILES notation for 2-bromo-5-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid?
The canonical SMILES for 2-bromo-5-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid is O=C(O)c1cc(S(=O)(=O)Cc2cscn2)ccc1Br.
What is the InChIKey of 2-bromo-5-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid?
The InChIKey is LRIJFFDGDINWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO4S2/c12-10-2-1-8(3-9(10)11(14)15)19(16,17)5-7-4-18-6-13-7/h1-4,6H,5H2,(H,14,15).
What are the key properties of 2-bromo-5-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid?
2-bromo-5-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid has a molecular weight of 362.23 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid is sourced from PubChem (CID 43323123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).