N-(2,5-diethoxyphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

C20H21N3O3S3 — CID 42351961

About N-(2,5-diethoxyphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

N-(2,5-diethoxyphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (PubChem CID 42351961) has the molecular formula C20H21N3O3S3 and a molecular weight of 447.61 g/mol. Its IUPAC name is N-(2,5-diethoxyphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2,5-diethoxyphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• PubChem CID: 42351961
• Molecular Formula: C20H21N3O3S3
• Molecular Weight: 447.61 g/mol
• Exact Mass: 447.07
• IUPAC Name: N-(2,5-diethoxyphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• SMILES: CCOc1ccc(OCC)c(NC(=O)CSc2nn(-c3ccccc3)c(=S)s2)c1
• InChI: InChI=1S/C20H21N3O3S3/c1-3-25-15-10-11-17(26-4-2)16(12-15)21-18(24)13-28-19-22-23(20(27)29-19)14-8-6-5-7-9-14/h5-12H,3-4,13H2,1-2H3,(H,21,24)
• InChIKey: LOCZRWSCQWYNJH-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.61
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,5-diethoxyphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?

The IUPAC name of N-(2,5-diethoxyphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (CID 42351961) is N-(2,5-diethoxyphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

What is the SMILES notation for N-(2,5-diethoxyphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?

The canonical SMILES for N-(2,5-diethoxyphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is CCOc1ccc(OCC)c(NC(=O)CSc2nn(-c3ccccc3)c(=S)s2)c1.

What is the InChIKey of N-(2,5-diethoxyphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?

The InChIKey is LOCZRWSCQWYNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S3/c1-3-25-15-10-11-17(26-4-2)16(12-15)21-18(24)13-28-19-22-23(20(27)29-19)14-8-6-5-7-9-14/h5-12H,3-4,13H2,1-2H3,(H,21,24).

What are the key properties of N-(2,5-diethoxyphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?

N-(2,5-diethoxyphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 447.61 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,5-diethoxyphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 42351961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).