4-bromo-3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid

C11H12BrNO4S — CID 107813615

IUPAC4-bromo-3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid
SMILESCC1CN(c2cc(C(=O)O)ccc2Br)S(=O)(=O)C1
InChIInChI=1S/C11H12BrNO4S/c1-7-5-13(18(16,17)6-7)10-4-8(11(14)15)2-3-9(10)12/h2-4,7H,5-6H2,1H3,(H,14,15)
InChIKeyUHHMXEWMNLRLKB-UHFFFAOYSA-N
MW334.19 g/mol
LogP1.93
Rot. Bonds2

About 4-bromo-3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid

4-bromo-3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid (PubChem CID 107813615) has the molecular formula C11H12BrNO4S and a molecular weight of 334.19 g/mol. Its IUPAC name is 4-bromo-3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid.

Molecular Properties

Compound Name4-bromo-3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid
PubChem CID107813615
Molecular FormulaC11H12BrNO4S
Molecular Weight334.19 g/mol
Exact Mass332.97
IUPAC Name4-bromo-3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid
SMILESCC1CN(c2cc(C(=O)O)ccc2Br)S(=O)(=O)C1
InChIInChI=1S/C11H12BrNO4S/c1-7-5-13(18(16,17)6-7)10-4-8(11(14)15)2-3-9(10)12/h2-4,7H,5-6H2,1H3,(H,14,15)
InChIKeyUHHMXEWMNLRLKB-UHFFFAOYSA-N
XLogP1.93
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid?
The IUPAC name of 4-bromo-3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid (CID 107813615) is 4-bromo-3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid.
What is the SMILES notation for 4-bromo-3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid?
The canonical SMILES for 4-bromo-3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid is CC1CN(c2cc(C(=O)O)ccc2Br)S(=O)(=O)C1.
What is the InChIKey of 4-bromo-3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid?
The InChIKey is UHHMXEWMNLRLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4S/c1-7-5-13(18(16,17)6-7)10-4-8(11(14)15)2-3-9(10)12/h2-4,7H,5-6H2,1H3,(H,14,15).
What are the key properties of 4-bromo-3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid?
4-bromo-3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid has a molecular weight of 334.19 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid is sourced from PubChem (CID 107813615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).