2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide

C24H19N5O3S3 — CID 6804185

About 2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide

2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide (PubChem CID 6804185) has the molecular formula C24H19N5O3S3 and a molecular weight of 521.65 g/mol. Its IUPAC name is 2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide
• PubChem CID: 6804185
• Molecular Formula: C24H19N5O3S3
• Molecular Weight: 521.65 g/mol
• Exact Mass: 521.07
• IUPAC Name: 2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide
• SMILES: O=C(CSc1nnc(SCc2cccc3ccccc23)s1)NN=CC=Cc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C24H19N5O3S3/c30-22(26-25-14-6-11-18-8-2-4-13-21(18)29(31)32)16-34-24-28-27-23(35-24)33-15-19-10-5-9-17-7-1-3-12-20(17)19/h1-14H,15-16H2,(H,26,30)
• InChIKey: ZMGRSKAQGOBNFR-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 110.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.65
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide?

The IUPAC name of 2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide (CID 6804185) is 2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide.

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

The canonical SMILES for 2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide is O=C(CSc1nnc(SCc2cccc3ccccc23)s1)NN=CC=Cc1ccccc1[N+](=O)[O-].

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

The InChIKey is ZMGRSKAQGOBNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O3S3/c30-22(26-25-14-6-11-18-8-2-4-13-21(18)29(31)32)16-34-24-28-27-23(35-24)33-15-19-10-5-9-17-7-1-3-12-20(17)19/h1-14H,15-16H2,(H,26,30).

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

2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide has a molecular weight of 521.65 g/mol, XLogP of 5.80, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide is sourced from PubChem (CID 6804185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).