N-[(Z)-[(Z)-3-phenylprop-2-enylidene]amino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C28H27N5O4S — CID 6506933

About N-[(Z)-[(Z)-3-phenylprop-2-enylidene]amino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(Z)-[(Z)-3-phenylprop-2-enylidene]amino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 6506933) has the molecular formula C28H27N5O4S and a molecular weight of 529.62 g/mol. Its IUPAC name is N-[(Z)-[(Z)-3-phenylprop-2-enylidene]amino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(Z)-[(Z)-3-phenylprop-2-enylidene]amino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 6506933
• Molecular Formula: C28H27N5O4S
• Molecular Weight: 529.62 g/mol
• Exact Mass: 529.18
• IUPAC Name: N-[(Z)-[(Z)-3-phenylprop-2-enylidene]amino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: COc1cc(-c2nnc(SCC(=O)N/N=C\C=C/c3ccccc3)n2-c2ccccc2)cc(OC)c1OC
• InChI: InChI=1S/C28H27N5O4S/c1-35-23-17-21(18-24(36-2)26(23)37-3)27-31-32-28(33(27)22-14-8-5-9-15-22)38-19-25(34)30-29-16-10-13-20-11-6-4-7-12-20/h4-18H,19H2,1-3H3,(H,30,34)/b13-10-,29-16-
• InChIKey: FQHXOHFAYDIZFG-CIDAQNOQSA-N
• XLogP: 4.87
• TPSA: 99.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.62
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-phenylprop-2-enylidene]amino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(Z)-[(Z)-3-phenylprop-2-enylidene]amino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 6506933) is N-[(Z)-[(Z)-3-phenylprop-2-enylidene]amino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[(Z)-[(Z)-3-phenylprop-2-enylidene]amino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[(Z)-[(Z)-3-phenylprop-2-enylidene]amino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1cc(-c2nnc(SCC(=O)N/N=C\C=C/c3ccccc3)n2-c2ccccc2)cc(OC)c1OC.

What is the InChIKey of N-[(Z)-[(Z)-3-phenylprop-2-enylidene]amino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is FQHXOHFAYDIZFG-CIDAQNOQSA-N. The full InChI is InChI=1S/C28H27N5O4S/c1-35-23-17-21(18-24(36-2)26(23)37-3)27-31-32-28(33(27)22-14-8-5-9-15-22)38-19-25(34)30-29-16-10-13-20-11-6-4-7-12-20/h4-18H,19H2,1-3H3,(H,30,34)/b13-10-,29-16-.

What are the key properties of N-[(Z)-[(Z)-3-phenylprop-2-enylidene]amino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[(Z)-[(Z)-3-phenylprop-2-enylidene]amino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 529.62 g/mol, XLogP of 4.87, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[(Z)-3-phenylprop-2-enylidene]amino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 6506933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).