3-[5-(1-benzyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate

C25H15N2O4S2- — CID 3316331

About 3-[5-(1-benzyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate

3-[5-(1-benzyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate (PubChem CID 3316331) has the molecular formula C25H15N2O4S2- and a molecular weight of 471.54 g/mol. Its IUPAC name is 3-[5-(1-benzyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate.

Molecular Properties

• Compound Name: 3-[5-(1-benzyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
• PubChem CID: 3316331
• Molecular Formula: C25H15N2O4S2-
• Molecular Weight: 471.54 g/mol
• Exact Mass: 471.05
• IUPAC Name: 3-[5-(1-benzyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
• SMILES: O=C([O-])c1cccc(N2C(=O)C(=C3C(=O)N(Cc4ccccc4)c4ccccc43)SC2=S)c1
• InChI: InChI=1S/C25H16N2O4S2/c28-22-20(18-11-4-5-12-19(18)26(22)14-15-7-2-1-3-8-15)21-23(29)27(25(32)33-21)17-10-6-9-16(13-17)24(30)31/h1-13H,14H2,(H,30,31)/p-1
• InChIKey: MPCCPOXXPVCGFT-UHFFFAOYSA-M
• XLogP: 3.37
• TPSA: 80.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.54
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	0
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-[5-(1-benzyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?

The IUPAC name of 3-[5-(1-benzyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate (CID 3316331) is 3-[5-(1-benzyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate.

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

The canonical SMILES for 3-[5-(1-benzyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate is O=C([O-])c1cccc(N2C(=O)C(=C3C(=O)N(Cc4ccccc4)c4ccccc43)SC2=S)c1.

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

The InChIKey is MPCCPOXXPVCGFT-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H16N2O4S2/c28-22-20(18-11-4-5-12-19(18)26(22)14-15-7-2-1-3-8-15)21-23(29)27(25(32)33-21)17-10-6-9-16(13-17)24(30)31/h1-13H,14H2,(H,30,31)/p-1.

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

3-[5-(1-benzyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate has a molecular weight of 471.54 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(1-benzyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate is sourced from PubChem (CID 3316331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).