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

C11H12BrNO4S — CID 79580255

IUPAC4-bromo-2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid
SMILESCC1CN(c2cc(Br)ccc2C(=O)O)S(=O)(=O)C1
InChIInChI=1S/C11H12BrNO4S/c1-7-5-13(18(16,17)6-7)10-4-8(12)2-3-9(10)11(14)15/h2-4,7H,5-6H2,1H3,(H,14,15)
InChIKeyVADPQXDUYJUWND-UHFFFAOYSA-N
MW334.19 g/mol
LogP1.93
Rot. Bonds2

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

4-bromo-2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid (PubChem CID 79580255) has the molecular formula C11H12BrNO4S and a molecular weight of 334.19 g/mol. Its IUPAC name is 4-bromo-2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid
PubChem CID79580255
Molecular FormulaC11H12BrNO4S
Molecular Weight334.19 g/mol
Exact Mass332.97
IUPAC Name4-bromo-2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid
SMILESCC1CN(c2cc(Br)ccc2C(=O)O)S(=O)(=O)C1
InChIInChI=1S/C11H12BrNO4S/c1-7-5-13(18(16,17)6-7)10-4-8(12)2-3-9(10)11(14)15/h2-4,7H,5-6H2,1H3,(H,14,15)
InChIKeyVADPQXDUYJUWND-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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Related Compounds

4-bromo-2-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)benzoic acid
CID 63535829
3-bromo-4-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzenecarbothioamide
CID 107789788
4-bromo-2-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
CID 63163842
5-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzoic acid
CID 114895877
4-bromo-2-(3,6-dihydro-2H-pyridin-1-yl)benzoic acid
CID 114411186
5-bromo-2-(2,4-dimethylpyrrolidin-1-yl)benzoic acid
CID 114896030
2-[4-(acetamidomethyl)piperidin-1-yl]-4-bromobenzoic acid
CID 102736530
5-bromo-2-[(3-methylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 62074012
2-(5-azaspiro[2.3]hexan-5-yl)-4-bromobenzoic acid
CID 79695253
4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)benzoic acid
CID 63219556
4-bromo-2-(4-methylpiperidin-1-yl)benzamide
CID 69307708
4-bromo-2-(1-methylpiperidin-4-yl)oxybenzoic acid
CID 114907573

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid?
The IUPAC name of 4-bromo-2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid (CID 79580255) is 4-bromo-2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid.
What is the SMILES notation for 4-bromo-2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid?
The canonical SMILES for 4-bromo-2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid is CC1CN(c2cc(Br)ccc2C(=O)O)S(=O)(=O)C1.
What is the InChIKey of 4-bromo-2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid?
The InChIKey is VADPQXDUYJUWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4S/c1-7-5-13(18(16,17)6-7)10-4-8(12)2-3-9(10)11(14)15/h2-4,7H,5-6H2,1H3,(H,14,15).
What are the key properties of 4-bromo-2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid?
4-bromo-2-(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-2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid is sourced from PubChem (CID 79580255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).