3-[4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]-1,3-thiazolidine-4-carboxylic acid

C16H14N2O4S3 — CID 4762852

About 3-[4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]-1,3-thiazolidine-4-carboxylic acid

3-[4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 4762852) has the molecular formula C16H14N2O4S3 and a molecular weight of 394.50 g/mol. Its IUPAC name is 3-[4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]-1,3-thiazolidine-4-carboxylic acid
• PubChem CID: 4762852
• Molecular Formula: C16H14N2O4S3
• Molecular Weight: 394.50 g/mol
• Exact Mass: 394.01
• IUPAC Name: 3-[4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]-1,3-thiazolidine-4-carboxylic acid
• SMILES: CN1C(=O)C(=Cc2ccc(C(=O)N3CSCC3C(=O)O)cc2)SC1=S
• InChI: InChI=1S/C16H14N2O4S3/c1-17-14(20)12(25-16(17)23)6-9-2-4-10(5-3-9)13(19)18-8-24-7-11(18)15(21)22/h2-6,11H,7-8H2,1H3,(H,21,22)
• InChIKey: JGQIBIWIZSGQJL-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 77.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.50
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]-1,3-thiazolidine-4-carboxylic acid?

The IUPAC name of 3-[4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]-1,3-thiazolidine-4-carboxylic acid (CID 4762852) is 3-[4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]-1,3-thiazolidine-4-carboxylic acid.

What is the SMILES notation for 3-[4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]-1,3-thiazolidine-4-carboxylic acid?

The canonical SMILES for 3-[4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]-1,3-thiazolidine-4-carboxylic acid is CN1C(=O)C(=Cc2ccc(C(=O)N3CSCC3C(=O)O)cc2)SC1=S.

What is the InChIKey of 3-[4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]-1,3-thiazolidine-4-carboxylic acid?

The InChIKey is JGQIBIWIZSGQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S3/c1-17-14(20)12(25-16(17)23)6-9-2-4-10(5-3-9)13(19)18-8-24-7-11(18)15(21)22/h2-6,11H,7-8H2,1H3,(H,21,22).

What are the key properties of 3-[4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]-1,3-thiazolidine-4-carboxylic acid?

3-[4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 394.50 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 4762852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).