4-tert-butyl-N-[5-(2-cyano-4-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

C20H17N5O3S2 — CID 2800841

About 4-tert-butyl-N-[5-(2-cyano-4-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

4-tert-butyl-N-[5-(2-cyano-4-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 2800841) has the molecular formula C20H17N5O3S2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 4-tert-butyl-N-[5-(2-cyano-4-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[5-(2-cyano-4-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 2800841
• Molecular Formula: C20H17N5O3S2
• Molecular Weight: 439.52 g/mol
• Exact Mass: 439.08
• IUPAC Name: 4-tert-butyl-N-[5-(2-cyano-4-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: CC(C)(C)c1ccc(C(=O)Nc2nnc(Sc3ccc([N+](=O)[O-])cc3C#N)s2)cc1
• InChI: InChI=1S/C20H17N5O3S2/c1-20(2,3)14-6-4-12(5-7-14)17(26)22-18-23-24-19(30-18)29-16-9-8-15(25(27)28)10-13(16)11-21/h4-10H,1-3H3,(H,22,23,26)
• InChIKey: JMLURHTWOJNDFZ-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 121.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.52
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[5-(2-cyano-4-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 4-tert-butyl-N-[5-(2-cyano-4-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 2800841) is 4-tert-butyl-N-[5-(2-cyano-4-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[5-(2-cyano-4-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[5-(2-cyano-4-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is CC(C)(C)c1ccc(C(=O)Nc2nnc(Sc3ccc([N+](=O)[O-])cc3C#N)s2)cc1.

What is the InChIKey of 4-tert-butyl-N-[5-(2-cyano-4-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is JMLURHTWOJNDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3S2/c1-20(2,3)14-6-4-12(5-7-14)17(26)22-18-23-24-19(30-18)29-16-9-8-15(25(27)28)10-13(16)11-21/h4-10H,1-3H3,(H,22,23,26).

What are the key properties of 4-tert-butyl-N-[5-(2-cyano-4-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

4-tert-butyl-N-[5-(2-cyano-4-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 439.52 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[5-(2-cyano-4-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 2800841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).