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

C30H26N4O3S3 — CID 4606871

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

N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 4606871) has the molecular formula C30H26N4O3S3 and a molecular weight of 586.76 g/mol. Its IUPAC name is N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 4606871
• Molecular Formula: C30H26N4O3S3
• Molecular Weight: 586.76 g/mol
• Exact Mass: 586.12
• IUPAC Name: N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• SMILES: COc1cc(C=NNC(=O)CSc2nnc(SCc3cccc4ccccc34)s2)ccc1OCc1ccccc1
• InChI: InChI=1S/C30H26N4O3S3/c1-36-27-16-22(14-15-26(27)37-18-21-8-3-2-4-9-21)17-31-32-28(35)20-39-30-34-33-29(40-30)38-19-24-12-7-11-23-10-5-6-13-25(23)24/h2-17H,18-20H2,1H3,(H,32,35)
• InChIKey: YGMFWADNGXKVQW-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 85.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.76
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 4606871) is N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is COc1cc(C=NNC(=O)CSc2nnc(SCc3cccc4ccccc34)s2)ccc1OCc1ccccc1.

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

The InChIKey is YGMFWADNGXKVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O3S3/c1-36-27-16-22(14-15-26(27)37-18-21-8-3-2-4-9-21)17-31-32-28(35)20-39-30-34-33-29(40-30)38-19-24-12-7-11-23-10-5-6-13-25(23)24/h2-17H,18-20H2,1H3,(H,32,35).

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

N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 586.76 g/mol, XLogP of 6.81, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 4606871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).