N-(4-chlorophenyl)-2-[3-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetamide

C25H24ClN3O3S2 — CID 3414282

About N-(4-chlorophenyl)-2-[3-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetamide

N-(4-chlorophenyl)-2-[3-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetamide (PubChem CID 3414282) has the molecular formula C25H24ClN3O3S2 and a molecular weight of 514.07 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[3-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[3-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetamide
• PubChem CID: 3414282
• Molecular Formula: C25H24ClN3O3S2
• Molecular Weight: 514.07 g/mol
• Exact Mass: 513.09
• IUPAC Name: N-(4-chlorophenyl)-2-[3-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetamide
• SMILES: CCCCCCN1C(=O)C(=C2C(=O)N(CC(=O)Nc3ccc(Cl)cc3)c3ccccc32)SC1=S
• InChI: InChI=1S/C25H24ClN3O3S2/c1-2-3-4-7-14-28-24(32)22(34-25(28)33)21-18-8-5-6-9-19(18)29(23(21)31)15-20(30)27-17-12-10-16(26)11-13-17/h5-6,8-13H,2-4,7,14-15H2,1H3,(H,27,30)
• InChIKey: CTROWVRUMOADLR-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.07
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 N-(4-chlorophenyl)-2-[3-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetamide?

The IUPAC name of N-(4-chlorophenyl)-2-[3-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetamide (CID 3414282) is N-(4-chlorophenyl)-2-[3-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetamide.

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

The canonical SMILES for N-(4-chlorophenyl)-2-[3-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetamide is CCCCCCN1C(=O)C(=C2C(=O)N(CC(=O)Nc3ccc(Cl)cc3)c3ccccc32)SC1=S.

What is the InChIKey of N-(4-chlorophenyl)-2-[3-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetamide?

The InChIKey is CTROWVRUMOADLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O3S2/c1-2-3-4-7-14-28-24(32)22(34-25(28)33)21-18-8-5-6-9-19(18)29(23(21)31)15-20(30)27-17-12-10-16(26)11-13-17/h5-6,8-13H,2-4,7,14-15H2,1H3,(H,27,30).

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

N-(4-chlorophenyl)-2-[3-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetamide has a molecular weight of 514.07 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[3-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetamide is sourced from PubChem (CID 3414282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).