N-[5-(1-heptyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide

C26H27N3O3S2 — CID 4091179

About N-[5-(1-heptyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide

N-[5-(1-heptyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide (PubChem CID 4091179) has the molecular formula C26H27N3O3S2 and a molecular weight of 493.65 g/mol. Its IUPAC name is N-[5-(1-heptyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[5-(1-heptyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
• PubChem CID: 4091179
• Molecular Formula: C26H27N3O3S2
• Molecular Weight: 493.65 g/mol
• Exact Mass: 493.15
• IUPAC Name: N-[5-(1-heptyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
• SMILES: CCCCCCCN1C(=O)C(=C2SC(=S)N(NC(=O)c3ccc(C)cc3)C2=O)c2ccccc21
• InChI: InChI=1S/C26H27N3O3S2/c1-3-4-5-6-9-16-28-20-11-8-7-10-19(20)21(24(28)31)22-25(32)29(26(33)34-22)27-23(30)18-14-12-17(2)13-15-18/h7-8,10-15H,3-6,9,16H2,1-2H3,(H,27,30)
• InChIKey: ZSBUNUCNMGWKTM-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.65
LogP ≤ 5	5.23
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-[5-(1-heptyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide?

The IUPAC name of N-[5-(1-heptyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide (CID 4091179) is N-[5-(1-heptyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide.

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

The canonical SMILES for N-[5-(1-heptyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide is CCCCCCCN1C(=O)C(=C2SC(=S)N(NC(=O)c3ccc(C)cc3)C2=O)c2ccccc21.

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

The InChIKey is ZSBUNUCNMGWKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S2/c1-3-4-5-6-9-16-28-20-11-8-7-10-19(20)21(24(28)31)22-25(32)29(26(33)34-22)27-23(30)18-14-12-17(2)13-15-18/h7-8,10-15H,3-6,9,16H2,1-2H3,(H,27,30).

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

N-[5-(1-heptyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide has a molecular weight of 493.65 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(1-heptyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide is sourced from PubChem (CID 4091179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).