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

C24H22N4O3S3 — CID 135487270

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

N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 135487270) has the molecular formula C24H22N4O3S3 and a molecular weight of 510.67 g/mol. Its IUPAC name is N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 135487270
• Molecular Formula: C24H22N4O3S3
• Molecular Weight: 510.67 g/mol
• Exact Mass: 510.09
• IUPAC Name: N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• SMILES: CCOc1cccc(/C=N/NC(=O)CSc2nnc(SCc3cccc4ccccc34)s2)c1O
• InChI: InChI=1S/C24H22N4O3S3/c1-2-31-20-12-6-9-17(22(20)30)13-25-26-21(29)15-33-24-28-27-23(34-24)32-14-18-10-5-8-16-7-3-4-11-19(16)18/h3-13,30H,2,14-15H2,1H3,(H,26,29)/b25-13+
• InChIKey: IOHOGSAACPYKCA-DHRITJCHSA-N
• XLogP: 5.33
• TPSA: 96.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.67
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 135487270) is N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is CCOc1cccc(/C=N/NC(=O)CSc2nnc(SCc3cccc4ccccc34)s2)c1O.

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

The InChIKey is IOHOGSAACPYKCA-DHRITJCHSA-N. The full InChI is InChI=1S/C24H22N4O3S3/c1-2-31-20-12-6-9-17(22(20)30)13-25-26-21(29)15-33-24-28-27-23(34-24)32-14-18-10-5-8-16-7-3-4-11-19(16)18/h3-13,30H,2,14-15H2,1H3,(H,26,29)/b25-13+.

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

N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 510.67 g/mol, XLogP of 5.33, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 135487270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).