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

C17H14N2O4S — CID 660972

IUPAC3-[(5-anilino-2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2C(=O)SC(Nc3ccccc3)C2=O)c1
InChIInChI=1S/C17H14N2O4S/c20-15-14(18-13-7-2-1-3-8-13)24-17(23)19(15)10-11-5-4-6-12(9-11)16(21)22/h1-9,14,18H,10H2,(H,21,22)
InChIKeyGZKIAFLMIQKHCK-UHFFFAOYSA-N
MW342.38 g/mol
LogP3.02
Rot. Bonds5

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

3-[(5-anilino-2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoic acid (PubChem CID 660972) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is 3-[(5-anilino-2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(5-anilino-2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoic acid
PubChem CID660972
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC Name3-[(5-anilino-2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2C(=O)SC(Nc3ccccc3)C2=O)c1
InChIInChI=1S/C17H14N2O4S/c20-15-14(18-13-7-2-1-3-8-13)24-17(23)19(15)10-11-5-4-6-12(9-11)16(21)22/h1-9,14,18H,10H2,(H,21,22)
InChIKeyGZKIAFLMIQKHCK-UHFFFAOYSA-N
XLogP3.02
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 53.02
H-Bond Donors ≤ 52
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 3-[(5-anilino-2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoic acid?
The IUPAC name of 3-[(5-anilino-2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoic acid (CID 660972) is 3-[(5-anilino-2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(5-anilino-2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(5-anilino-2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoic acid is O=C(O)c1cccc(CN2C(=O)SC(Nc3ccccc3)C2=O)c1.
What is the InChIKey of 3-[(5-anilino-2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoic acid?
The InChIKey is GZKIAFLMIQKHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4S/c20-15-14(18-13-7-2-1-3-8-13)24-17(23)19(15)10-11-5-4-6-12(9-11)16(21)22/h1-9,14,18H,10H2,(H,21,22).
What are the key properties of 3-[(5-anilino-2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoic acid?
3-[(5-anilino-2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoic acid has a molecular weight of 342.38 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-anilino-2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoic acid is sourced from PubChem (CID 660972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).