3-[[4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl]amino]benzoic acid

C18H16N2O6S — CID 52984198

IUPAC3-[[4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl]amino]benzoic acid
SMILESCC1CS(=O)(=O)N(c2ccc(C(=O)Nc3cccc(C(=O)O)c3)cc2)C1=O
InChIInChI=1S/C18H16N2O6S/c1-11-10-27(25,26)20(17(11)22)15-7-5-12(6-8-15)16(21)19-14-4-2-3-13(9-14)18(23)24/h2-9,11H,10H2,1H3,(H,19,21)(H,23,24)
InChIKeyQQLCILYLVCCEQL-UHFFFAOYSA-N
MW388.40 g/mol
LogP1.95
Rot. Bonds4

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

3-[[4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl]amino]benzoic acid (PubChem CID 52984198) has the molecular formula C18H16N2O6S and a molecular weight of 388.40 g/mol. Its IUPAC name is 3-[[4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl]amino]benzoic acid
PubChem CID52984198
Molecular FormulaC18H16N2O6S
Molecular Weight388.40 g/mol
Exact Mass388.07
IUPAC Name3-[[4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl]amino]benzoic acid
SMILESCC1CS(=O)(=O)N(c2ccc(C(=O)Nc3cccc(C(=O)O)c3)cc2)C1=O
InChIInChI=1S/C18H16N2O6S/c1-11-10-27(25,26)20(17(11)22)15-7-5-12(6-8-15)16(21)19-14-4-2-3-13(9-14)18(23)24/h2-9,11H,10H2,1H3,(H,19,21)(H,23,24)
InChIKeyQQLCILYLVCCEQL-UHFFFAOYSA-N
XLogP1.95
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl]amino]benzoic acid?
The IUPAC name of 3-[[4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl]amino]benzoic acid (CID 52984198) is 3-[[4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl]amino]benzoic acid?
The canonical SMILES for 3-[[4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl]amino]benzoic acid is CC1CS(=O)(=O)N(c2ccc(C(=O)Nc3cccc(C(=O)O)c3)cc2)C1=O.
What is the InChIKey of 3-[[4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl]amino]benzoic acid?
The InChIKey is QQLCILYLVCCEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O6S/c1-11-10-27(25,26)20(17(11)22)15-7-5-12(6-8-15)16(21)19-14-4-2-3-13(9-14)18(23)24/h2-9,11H,10H2,1H3,(H,19,21)(H,23,24).
What are the key properties of 3-[[4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl]amino]benzoic acid?
3-[[4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl]amino]benzoic acid has a molecular weight of 388.40 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl]amino]benzoic acid is sourced from PubChem (CID 52984198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).