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

C24H22N4O4S3 — CID 2144814

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

N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 2144814) has the molecular formula C24H22N4O4S3 and a molecular weight of 526.67 g/mol. Its IUPAC name is N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 2144814
• Molecular Formula: C24H22N4O4S3
• Molecular Weight: 526.67 g/mol
• Exact Mass: 526.08
• IUPAC Name: N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• SMILES: COc1cc(C=NNC(=O)CSc2nnc(SCc3cccc4ccccc34)s2)cc(OC)c1O
• InChI: InChI=1S/C24H22N4O4S3/c1-31-19-10-15(11-20(32-2)22(19)30)12-25-26-21(29)14-34-24-28-27-23(35-24)33-13-17-8-5-7-16-6-3-4-9-18(16)17/h3-12,30H,13-14H2,1-2H3,(H,26,29)
• InChIKey: DACPAAKFBJWKPE-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 105.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.67
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', '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-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 2144814) is N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is COc1cc(C=NNC(=O)CSc2nnc(SCc3cccc4ccccc34)s2)cc(OC)c1O.

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

The InChIKey is DACPAAKFBJWKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S3/c1-31-19-10-15(11-20(32-2)22(19)30)12-25-26-21(29)14-34-24-28-27-23(35-24)33-13-17-8-5-7-16-6-3-4-9-18(16)17/h3-12,30H,13-14H2,1-2H3,(H,26,29).

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

N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 526.67 g/mol, XLogP of 4.95, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2144814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).