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

C12H15NO4S — CID 79579849

IUPAC2-methyl-4-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid
SMILESCc1cc(N2CC(C)CS2(=O)=O)ccc1C(=O)O
InChIInChI=1S/C12H15NO4S/c1-8-6-13(18(16,17)7-8)10-3-4-11(12(14)15)9(2)5-10/h3-5,8H,6-7H2,1-2H3,(H,14,15)
InChIKeyJLRNXIVVGOWJCZ-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.48
Rot. Bonds2

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

2-methyl-4-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid (PubChem CID 79579849) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-methyl-4-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid.

Molecular Properties

Compound Name2-methyl-4-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid
PubChem CID79579849
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name2-methyl-4-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid
SMILESCc1cc(N2CC(C)CS2(=O)=O)ccc1C(=O)O
InChIInChI=1S/C12H15NO4S/c1-8-6-13(18(16,17)7-8)10-3-4-11(12(14)15)9(2)5-10/h3-5,8H,6-7H2,1-2H3,(H,14,15)
InChIKeyJLRNXIVVGOWJCZ-UHFFFAOYSA-N
XLogP1.48
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 258011
4-(1,1-Dioxo-1,2-thiazolidin-2-yl)benzoic acid
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4-(1,1-Dioxidothiomorpholino)benzoic acid
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4-(Bis{2-[(methanesulfonyl)oxy]ethyl}amino)benzoic acid
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4-[Methyl(phenylsulfonyl)amino]benzoic acid
CID 804306
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CID 126480744

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid?
The IUPAC name of 2-methyl-4-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid (CID 79579849) is 2-methyl-4-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid.
What is the SMILES notation for 2-methyl-4-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid?
The canonical SMILES for 2-methyl-4-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid is Cc1cc(N2CC(C)CS2(=O)=O)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid?
The InChIKey is JLRNXIVVGOWJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-8-6-13(18(16,17)7-8)10-3-4-11(12(14)15)9(2)5-10/h3-5,8H,6-7H2,1-2H3,(H,14,15).
What are the key properties of 2-methyl-4-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid?
2-methyl-4-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid has a molecular weight of 269.32 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid is sourced from PubChem (CID 79579849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).