4-[(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate

C18H11N2O4S2- — CID 4229633

About 4-[(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate

4-[(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate (PubChem CID 4229633) has the molecular formula C18H11N2O4S2- and a molecular weight of 383.43 g/mol. Its IUPAC name is 4-[(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate.

Molecular Properties

• Compound Name: 4-[(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
• PubChem CID: 4229633
• Molecular Formula: C18H11N2O4S2-
• Molecular Weight: 383.43 g/mol
• Exact Mass: 383.02
• IUPAC Name: 4-[(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
• SMILES: O=C([O-])c1ccc(C=C2SC(=S)N(NC(=O)c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C18H12N2O4S2/c21-15(12-4-2-1-3-5-12)19-20-16(22)14(26-18(20)25)10-11-6-8-13(9-7-11)17(23)24/h1-10H,(H,19,21)(H,23,24)/p-1
• InChIKey: LODNXHBSRNISDP-UHFFFAOYSA-M
• XLogP: 1.60
• TPSA: 89.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.43
LogP ≤ 5	1.60
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 4-[(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate?

The IUPAC name of 4-[(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate (CID 4229633) is 4-[(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate.

What is the SMILES notation for 4-[(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate?

The canonical SMILES for 4-[(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate is O=C([O-])c1ccc(C=C2SC(=S)N(NC(=O)c3ccccc3)C2=O)cc1.

What is the InChIKey of 4-[(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate?

The InChIKey is LODNXHBSRNISDP-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H12N2O4S2/c21-15(12-4-2-1-3-5-12)19-20-16(22)14(26-18(20)25)10-11-6-8-13(9-7-11)17(23)24/h1-10H,(H,19,21)(H,23,24)/p-1.

What are the key properties of 4-[(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate?

4-[(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate has a molecular weight of 383.43 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate is sourced from PubChem (CID 4229633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).