4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(4-nitrophenyl)benzamide

C22H16N4O3S3 — CID 43025505

About 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(4-nitrophenyl)benzamide

4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(4-nitrophenyl)benzamide (PubChem CID 43025505) has the molecular formula C22H16N4O3S3 and a molecular weight of 480.60 g/mol. Its IUPAC name is 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(4-nitrophenyl)benzamide.

Molecular Properties

• Compound Name: 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(4-nitrophenyl)benzamide
• PubChem CID: 43025505
• Molecular Formula: C22H16N4O3S3
• Molecular Weight: 480.60 g/mol
• Exact Mass: 480.04
• IUPAC Name: 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(4-nitrophenyl)benzamide
• SMILES: O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc(-n2nc(SCc3ccccc3)sc2=S)cc1
• InChI: InChI=1S/C22H16N4O3S3/c27-20(23-17-8-12-19(13-9-17)26(28)29)16-6-10-18(11-7-16)25-22(30)32-21(24-25)31-14-15-4-2-1-3-5-15/h1-13H,14H2,(H,23,27)
• InChIKey: GUOLVGUYVNSOLX-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 90.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.60
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(4-nitrophenyl)benzamide?

The IUPAC name of 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(4-nitrophenyl)benzamide (CID 43025505) is 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(4-nitrophenyl)benzamide.

What is the SMILES notation for 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(4-nitrophenyl)benzamide?

The canonical SMILES for 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(4-nitrophenyl)benzamide is O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc(-n2nc(SCc3ccccc3)sc2=S)cc1.

What is the InChIKey of 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(4-nitrophenyl)benzamide?

The InChIKey is GUOLVGUYVNSOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O3S3/c27-20(23-17-8-12-19(13-9-17)26(28)29)16-6-10-18(11-7-16)25-22(30)32-21(24-25)31-14-15-4-2-1-3-5-15/h1-13H,14H2,(H,23,27).

What are the key properties of 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(4-nitrophenyl)benzamide?

4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(4-nitrophenyl)benzamide has a molecular weight of 480.60 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(4-nitrophenyl)benzamide is sourced from PubChem (CID 43025505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).