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

C26H19ClN2O2S2 — CID 5115517

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

5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5115517) has the molecular formula C26H19ClN2O2S2 and a molecular weight of 491.04 g/mol. Its IUPAC name is 5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 5115517
• Molecular Formula: C26H19ClN2O2S2
• Molecular Weight: 491.04 g/mol
• Exact Mass: 490.06
• IUPAC Name: 5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CC(c1ccccc1)N1C(=O)C(=C2C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)SC1=S
• InChI: InChI=1S/C26H19ClN2O2S2/c1-16(18-7-3-2-4-8-18)29-25(31)23(33-26(29)32)22-20-9-5-6-10-21(20)28(24(22)30)15-17-11-13-19(27)14-12-17/h2-14,16H,15H2,1H3
• InChIKey: XGOAWPFGXHOEEG-UHFFFAOYSA-N
• XLogP: 6.22
• 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	491.04
LogP ≤ 5	6.22
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-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5115517) is 5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CC(c1ccccc1)N1C(=O)C(=C2C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)SC1=S.

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

The InChIKey is XGOAWPFGXHOEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN2O2S2/c1-16(18-7-3-2-4-8-18)29-25(31)23(33-26(29)32)22-20-9-5-6-10-21(20)28(24(22)30)15-17-11-13-19(27)14-12-17/h2-14,16H,15H2,1H3.

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

5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 491.04 g/mol, XLogP of 6.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5115517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).