N-[(Z)-[(Z)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C25H22N4O2S3 — CID 6506152

About N-[(Z)-[(Z)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-[(Z)-[(Z)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 6506152) has the molecular formula C25H22N4O2S3 and a molecular weight of 506.68 g/mol. Its IUPAC name is N-[(Z)-[(Z)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(Z)-[(Z)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 6506152
• Molecular Formula: C25H22N4O2S3
• Molecular Weight: 506.68 g/mol
• Exact Mass: 506.09
• IUPAC Name: N-[(Z)-[(Z)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• SMILES: COc1ccccc1/C=C\C=N/NC(=O)CSc1nnc(SCc2cccc3ccccc23)s1
• InChI: InChI=1S/C25H22N4O2S3/c1-31-22-14-5-3-9-19(22)12-7-15-26-27-23(30)17-33-25-29-28-24(34-25)32-16-20-11-6-10-18-8-2-4-13-21(18)20/h2-15H,16-17H2,1H3,(H,27,30)/b12-7-,26-15-
• InChIKey: WILQGSKEXVNXRF-LDJHPSCQSA-N
• XLogP: 5.90
• TPSA: 76.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.68
LogP ≤ 5	5.90
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 N-[(Z)-[(Z)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[(Z)-[(Z)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 6506152) is N-[(Z)-[(Z)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[(Z)-[(Z)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-[(Z)-[(Z)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is COc1ccccc1/C=C\C=N/NC(=O)CSc1nnc(SCc2cccc3ccccc23)s1.

What is the InChIKey of N-[(Z)-[(Z)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is WILQGSKEXVNXRF-LDJHPSCQSA-N. The full InChI is InChI=1S/C25H22N4O2S3/c1-31-22-14-5-3-9-19(22)12-7-15-26-27-23(30)17-33-25-29-28-24(34-25)32-16-20-11-6-10-18-8-2-4-13-21(18)20/h2-15H,16-17H2,1H3,(H,27,30)/b12-7-,26-15-.

What are the key properties of N-[(Z)-[(Z)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

N-[(Z)-[(Z)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 506.68 g/mol, XLogP of 5.90, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[(Z)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 6506152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).