2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]acetamide

C23H19ClN4O2S3 — CID 6865484

About 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]acetamide

2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]acetamide (PubChem CID 6865484) has the molecular formula C23H19ClN4O2S3 and a molecular weight of 515.09 g/mol. Its IUPAC name is 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]acetamide
• PubChem CID: 6865484
• Molecular Formula: C23H19ClN4O2S3
• Molecular Weight: 515.09 g/mol
• Exact Mass: 514.04
• IUPAC Name: 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]acetamide
• SMILES: COc1ccc2ccccc2c1/C=N/NC(=O)CSc1nnc(SCc2ccccc2Cl)s1
• InChI: InChI=1S/C23H19ClN4O2S3/c1-30-20-11-10-15-6-2-4-8-17(15)18(20)12-25-26-21(29)14-32-23-28-27-22(33-23)31-13-16-7-3-5-9-19(16)24/h2-12H,13-14H2,1H3,(H,26,29)/b25-12+
• InChIKey: APBTZYDGQUZZPN-BRJLIKDPSA-N
• XLogP: 5.89
• TPSA: 76.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.09
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]acetamide?

The IUPAC name of 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]acetamide (CID 6865484) is 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]acetamide.

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

The canonical SMILES for 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]acetamide is COc1ccc2ccccc2c1/C=N/NC(=O)CSc1nnc(SCc2ccccc2Cl)s1.

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

The InChIKey is APBTZYDGQUZZPN-BRJLIKDPSA-N. The full InChI is InChI=1S/C23H19ClN4O2S3/c1-30-20-11-10-15-6-2-4-8-17(15)18(20)12-25-26-21(29)14-32-23-28-27-22(33-23)31-13-16-7-3-5-9-19(16)24/h2-12H,13-14H2,1H3,(H,26,29)/b25-12+.

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

2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]acetamide has a molecular weight of 515.09 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]acetamide is sourced from PubChem (CID 6865484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).