N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C27H25N5O2S — CID 6886550

About N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 6886550) has the molecular formula C27H25N5O2S and a molecular weight of 483.60 g/mol. Its IUPAC name is N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 6886550
• Molecular Formula: C27H25N5O2S
• Molecular Weight: 483.60 g/mol
• Exact Mass: 483.17
• IUPAC Name: N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: COc1ccccc1/C=C/C=N/NC(=O)CSc1nnc(-c2ccc(C)cc2)n1-c1ccccc1
• InChI: InChI=1S/C27H25N5O2S/c1-20-14-16-22(17-15-20)26-30-31-27(32(26)23-11-4-3-5-12-23)35-19-25(33)29-28-18-8-10-21-9-6-7-13-24(21)34-2/h3-18H,19H2,1-2H3,(H,29,33)/b10-8+,28-18+
• InChIKey: OPZJFZATTYBYAA-LLTKLJFCSA-N
• XLogP: 5.16
• TPSA: 81.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.60
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 6886550) is N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccccc1/C=C/C=N/NC(=O)CSc1nnc(-c2ccc(C)cc2)n1-c1ccccc1.

What is the InChIKey of N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is OPZJFZATTYBYAA-LLTKLJFCSA-N. The full InChI is InChI=1S/C27H25N5O2S/c1-20-14-16-22(17-15-20)26-30-31-27(32(26)23-11-4-3-5-12-23)35-19-25(33)29-28-18-8-10-21-9-6-7-13-24(21)34-2/h3-18H,19H2,1-2H3,(H,29,33)/b10-8+,28-18+.

What are the key properties of N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 483.60 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 6886550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).