2-methyl-N-[4-oxo-5-(2-oxo-1-pentylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

C24H23N3O3S2 — CID 3401390

About 2-methyl-N-[4-oxo-5-(2-oxo-1-pentylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

2-methyl-N-[4-oxo-5-(2-oxo-1-pentylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 3401390) has the molecular formula C24H23N3O3S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 2-methyl-N-[4-oxo-5-(2-oxo-1-pentylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 2-methyl-N-[4-oxo-5-(2-oxo-1-pentylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• PubChem CID: 3401390
• Molecular Formula: C24H23N3O3S2
• Molecular Weight: 465.60 g/mol
• Exact Mass: 465.12
• IUPAC Name: 2-methyl-N-[4-oxo-5-(2-oxo-1-pentylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• SMILES: CCCCCN1C(=O)C(=C2SC(=S)N(NC(=O)c3ccccc3C)C2=O)c2ccccc21
• InChI: InChI=1S/C24H23N3O3S2/c1-3-4-9-14-26-18-13-8-7-12-17(18)19(22(26)29)20-23(30)27(24(31)32-20)25-21(28)16-11-6-5-10-15(16)2/h5-8,10-13H,3-4,9,14H2,1-2H3,(H,25,28)
• InChIKey: FNOISRIOYUNBHL-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.60
LogP ≤ 5	4.45
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 2-methyl-N-[4-oxo-5-(2-oxo-1-pentylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The IUPAC name of 2-methyl-N-[4-oxo-5-(2-oxo-1-pentylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 3401390) is 2-methyl-N-[4-oxo-5-(2-oxo-1-pentylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

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

The canonical SMILES for 2-methyl-N-[4-oxo-5-(2-oxo-1-pentylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is CCCCCN1C(=O)C(=C2SC(=S)N(NC(=O)c3ccccc3C)C2=O)c2ccccc21.

What is the InChIKey of 2-methyl-N-[4-oxo-5-(2-oxo-1-pentylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The InChIKey is FNOISRIOYUNBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S2/c1-3-4-9-14-26-18-13-8-7-12-17(18)19(22(26)29)20-23(30)27(24(31)32-20)25-21(28)16-11-6-5-10-15(16)2/h5-8,10-13H,3-4,9,14H2,1-2H3,(H,25,28).

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

2-methyl-N-[4-oxo-5-(2-oxo-1-pentylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 465.60 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[4-oxo-5-(2-oxo-1-pentylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 3401390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).