5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C25H16ClFN2O2S2 — CID 3855090

About 5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3855090) has the molecular formula C25H16ClFN2O2S2 and a molecular weight of 495.00 g/mol. Its IUPAC name is 5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3855090
• Molecular Formula: C25H16ClFN2O2S2
• Molecular Weight: 495.00 g/mol
• Exact Mass: 494.03
• IUPAC Name: 5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1C(=C2C(=O)N(Cc3ccccc3Cl)c3ccccc32)SC(=S)N1Cc1ccc(F)cc1
• InChI: InChI=1S/C25H16ClFN2O2S2/c26-19-7-3-1-5-16(19)14-28-20-8-4-2-6-18(20)21(23(28)30)22-24(31)29(25(32)33-22)13-15-9-11-17(27)12-10-15/h1-12H,13-14H2
• InChIKey: VAALCUQACWCFMO-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 40.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.00
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3855090) is 5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=C2C(=O)N(Cc3ccccc3Cl)c3ccccc32)SC(=S)N1Cc1ccc(F)cc1.

What is the InChIKey of 5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is VAALCUQACWCFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClFN2O2S2/c26-19-7-3-1-5-16(19)14-28-20-8-4-2-6-18(20)21(23(28)30)22-24(31)29(25(32)33-22)13-15-9-11-17(27)12-10-15/h1-12H,13-14H2.

What are the key properties of 5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 495.00 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3855090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).