N-[(E)-(2-methylphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C23H20N4OS3 — CID 6887950

About N-[(E)-(2-methylphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-[(E)-(2-methylphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 6887950) has the molecular formula C23H20N4OS3 and a molecular weight of 464.64 g/mol. Its IUPAC name is N-[(E)-(2-methylphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-(2-methylphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 6887950
• Molecular Formula: C23H20N4OS3
• Molecular Weight: 464.64 g/mol
• Exact Mass: 464.08
• IUPAC Name: N-[(E)-(2-methylphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• SMILES: Cc1ccccc1/C=N/NC(=O)CSc1nnc(SCc2cccc3ccccc23)s1
• InChI: InChI=1S/C23H20N4OS3/c1-16-7-2-3-9-18(16)13-24-25-21(28)15-30-23-27-26-22(31-23)29-14-19-11-6-10-17-8-4-5-12-20(17)19/h2-13H,14-15H2,1H3,(H,25,28)/b24-13+
• InChIKey: LQPLGPMKZZABQY-ZMOGYAJESA-N
• XLogP: 5.53
• TPSA: 67.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.64
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-methylphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[(E)-(2-methylphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 6887950) is N-[(E)-(2-methylphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[(E)-(2-methylphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-[(E)-(2-methylphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is Cc1ccccc1/C=N/NC(=O)CSc1nnc(SCc2cccc3ccccc23)s1.

What is the InChIKey of N-[(E)-(2-methylphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is LQPLGPMKZZABQY-ZMOGYAJESA-N. The full InChI is InChI=1S/C23H20N4OS3/c1-16-7-2-3-9-18(16)13-24-25-21(28)15-30-23-27-26-22(31-23)29-14-19-11-6-10-17-8-4-5-12-20(17)19/h2-13H,14-15H2,1H3,(H,25,28)/b24-13+.

What are the key properties of N-[(E)-(2-methylphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

N-[(E)-(2-methylphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 464.64 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(2-methylphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 6887950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).