2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide

C21H19N5O3S3 — CID 6506969

About 2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide

2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide (PubChem CID 6506969) has the molecular formula C21H19N5O3S3 and a molecular weight of 485.62 g/mol. Its IUPAC name is 2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide
• PubChem CID: 6506969
• Molecular Formula: C21H19N5O3S3
• Molecular Weight: 485.62 g/mol
• Exact Mass: 485.07
• IUPAC Name: 2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide
• SMILES: Cc1ccc(CSc2nnc(SCC(=O)N/N=C\C=C/c3ccccc3[N+](=O)[O-])s2)cc1
• InChI: InChI=1S/C21H19N5O3S3/c1-15-8-10-16(11-9-15)13-30-20-24-25-21(32-20)31-14-19(27)23-22-12-4-6-17-5-2-3-7-18(17)26(28)29/h2-12H,13-14H2,1H3,(H,23,27)/b6-4-,22-12-
• InChIKey: OEZXBAYBDZDBNP-XPELHZPKSA-N
• XLogP: 4.95
• TPSA: 110.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.62
LogP ≤ 5	4.95
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-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide?

The IUPAC name of 2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide (CID 6506969) is 2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide.

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

The canonical SMILES for 2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide is Cc1ccc(CSc2nnc(SCC(=O)N/N=C\C=C/c3ccccc3[N+](=O)[O-])s2)cc1.

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

The InChIKey is OEZXBAYBDZDBNP-XPELHZPKSA-N. The full InChI is InChI=1S/C21H19N5O3S3/c1-15-8-10-16(11-9-15)13-30-20-24-25-21(32-20)31-14-19(27)23-22-12-4-6-17-5-2-3-7-18(17)26(28)29/h2-12H,13-14H2,1H3,(H,23,27)/b6-4-,22-12-.

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

2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide has a molecular weight of 485.62 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide is sourced from PubChem (CID 6506969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).