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

C12H15NO4S — CID 79580172

IUPAC3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]benzoic acid
SMILESCC1CN(Cc2cccc(C(=O)O)c2)S(=O)(=O)C1
InChIInChI=1S/C12H15NO4S/c1-9-6-13(18(16,17)8-9)7-10-3-2-4-11(5-10)12(14)15/h2-5,9H,6-8H2,1H3,(H,14,15)
InChIKeyXHKBMAWHGQXBDM-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.17
Rot. Bonds3

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

3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]benzoic acid (PubChem CID 79580172) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]benzoic acid
PubChem CID79580172
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]benzoic acid
SMILESCC1CN(Cc2cccc(C(=O)O)c2)S(=O)(=O)C1
InChIInChI=1S/C12H15NO4S/c1-9-6-13(18(16,17)8-9)7-10-3-2-4-11(5-10)12(14)15/h2-5,9H,6-8H2,1H3,(H,14,15)
InChIKeyXHKBMAWHGQXBDM-UHFFFAOYSA-N
XLogP1.17
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]benzoic acid?
The IUPAC name of 3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]benzoic acid (CID 79580172) is 3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]benzoic acid is CC1CN(Cc2cccc(C(=O)O)c2)S(=O)(=O)C1.
What is the InChIKey of 3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]benzoic acid?
The InChIKey is XHKBMAWHGQXBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-9-6-13(18(16,17)8-9)7-10-3-2-4-11(5-10)12(14)15/h2-5,9H,6-8H2,1H3,(H,14,15).
What are the key properties of 3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]benzoic acid?
3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]benzoic acid has a molecular weight of 269.32 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]benzoic acid is sourced from PubChem (CID 79580172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).