3-(3-chlorophenyl)-5-(1-hexyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

C23H21ClN2O2S2 — CID 3739906

About 3-(3-chlorophenyl)-5-(1-hexyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

3-(3-chlorophenyl)-5-(1-hexyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3739906) has the molecular formula C23H21ClN2O2S2 and a molecular weight of 457.02 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-5-(1-hexyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(3-chlorophenyl)-5-(1-hexyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3739906
• Molecular Formula: C23H21ClN2O2S2
• Molecular Weight: 457.02 g/mol
• Exact Mass: 456.07
• IUPAC Name: 3-(3-chlorophenyl)-5-(1-hexyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCCN1C(=O)C(=C2SC(=S)N(c3cccc(Cl)c3)C2=O)c2ccccc21
• InChI: InChI=1S/C23H21ClN2O2S2/c1-2-3-4-7-13-25-18-12-6-5-11-17(18)19(21(25)27)20-22(28)26(23(29)30-20)16-10-8-9-15(24)14-16/h5-6,8-12,14H,2-4,7,13H2,1H3
• InChIKey: GXDQVANWLMXPFB-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 40.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.02
LogP ≤ 5	6.04
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': 'Aliphatic_long_chain', '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-(3-chlorophenyl)-5-(1-hexyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-(3-chlorophenyl)-5-(1-hexyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3739906) is 3-(3-chlorophenyl)-5-(1-hexyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-(3-chlorophenyl)-5-(1-hexyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCN1C(=O)C(=C2SC(=S)N(c3cccc(Cl)c3)C2=O)c2ccccc21.

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

The InChIKey is GXDQVANWLMXPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O2S2/c1-2-3-4-7-13-25-18-12-6-5-11-17(18)19(21(25)27)20-22(28)26(23(29)30-20)16-10-8-9-15(24)14-16/h5-6,8-12,14H,2-4,7,13H2,1H3.

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

3-(3-chlorophenyl)-5-(1-hexyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 457.02 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chlorophenyl)-5-(1-hexyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3739906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).