4-methyl-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide

C21H16N4O3S2 — CID 44957668

About 4-methyl-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide

4-methyl-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide (PubChem CID 44957668) has the molecular formula C21H16N4O3S2 and a molecular weight of 436.52 g/mol. Its IUPAC name is 4-methyl-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
• PubChem CID: 44957668
• Molecular Formula: C21H16N4O3S2
• Molecular Weight: 436.52 g/mol
• Exact Mass: 436.07
• IUPAC Name: 4-methyl-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
• SMILES: Cc1ccc(C(=O)Nc2nnc(SCc3cccc4ccccc34)s2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C21H16N4O3S2/c1-13-9-10-15(11-18(13)25(27)28)19(26)22-20-23-24-21(30-20)29-12-16-7-4-6-14-5-2-3-8-17(14)16/h2-11H,12H2,1H3,(H,22,23,26)
• InChIKey: QHLQKWLTZNAFHR-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 98.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.52
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-methyl-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide?

The IUPAC name of 4-methyl-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide (CID 44957668) is 4-methyl-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide.

What is the SMILES notation for 4-methyl-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide?

The canonical SMILES for 4-methyl-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide is Cc1ccc(C(=O)Nc2nnc(SCc3cccc4ccccc34)s2)cc1[N+](=O)[O-].

What is the InChIKey of 4-methyl-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide?

The InChIKey is QHLQKWLTZNAFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3S2/c1-13-9-10-15(11-18(13)25(27)28)19(26)22-20-23-24-21(30-20)29-12-16-7-4-6-14-5-2-3-8-17(14)16/h2-11H,12H2,1H3,(H,22,23,26).

What are the key properties of 4-methyl-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide?

4-methyl-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide has a molecular weight of 436.52 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 44957668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).