2-[(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)-methylamino]benzoic acid

C17H14N2O4S — CID 2872028

IUPAC2-[(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)-methylamino]benzoic acid
SMILESCN(c1ccccc1C(=O)O)C1SC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C17H14N2O4S/c1-18(13-10-6-5-9-12(13)16(21)22)15-14(20)19(17(23)24-15)11-7-3-2-4-8-11/h2-10,15H,1H3,(H,21,22)
InChIKeyLSAVZPWCPJRILR-UHFFFAOYSA-N
MW342.38 g/mol
LogP3.05
Rot. Bonds4

About 2-[(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)-methylamino]benzoic acid

2-[(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)-methylamino]benzoic acid (PubChem CID 2872028) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is 2-[(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)-methylamino]benzoic acid.

Molecular Properties

Compound Name2-[(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)-methylamino]benzoic acid
PubChem CID2872028
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC Name2-[(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)-methylamino]benzoic acid
SMILESCN(c1ccccc1C(=O)O)C1SC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C17H14N2O4S/c1-18(13-10-6-5-9-12(13)16(21)22)15-14(20)19(17(23)24-15)11-7-3-2-4-8-11/h2-10,15H,1H3,(H,21,22)
InChIKeyLSAVZPWCPJRILR-UHFFFAOYSA-N
XLogP3.05
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)-methylamino]benzoic acid?
The IUPAC name of 2-[(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)-methylamino]benzoic acid (CID 2872028) is 2-[(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)-methylamino]benzoic acid.
What is the SMILES notation for 2-[(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)-methylamino]benzoic acid?
The canonical SMILES for 2-[(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)-methylamino]benzoic acid is CN(c1ccccc1C(=O)O)C1SC(=O)N(c2ccccc2)C1=O.
What is the InChIKey of 2-[(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)-methylamino]benzoic acid?
The InChIKey is LSAVZPWCPJRILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4S/c1-18(13-10-6-5-9-12(13)16(21)22)15-14(20)19(17(23)24-15)11-7-3-2-4-8-11/h2-10,15H,1H3,(H,21,22).
What are the key properties of 2-[(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)-methylamino]benzoic acid?
2-[(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)-methylamino]benzoic acid has a molecular weight of 342.38 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)-methylamino]benzoic acid is sourced from PubChem (CID 2872028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).