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

C27H27N5O5S — CID 6372743

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

N-[(Z)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 6372743) has the molecular formula C27H27N5O5S and a molecular weight of 533.61 g/mol. Its IUPAC name is N-[(Z)-[(E)-3-(furan-2-yl)-2-methylprop-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)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 6372743
• Molecular Formula: C27H27N5O5S
• Molecular Weight: 533.61 g/mol
• Exact Mass: 533.17
• IUPAC Name: N-[(Z)-[(E)-3-(furan-2-yl)-2-methylprop-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)=C\c3ccco3)n2-c2ccccc2)cc(OC)c1OC
• InChI: InChI=1S/C27H27N5O5S/c1-18(13-21-11-8-12-37-21)16-28-29-24(33)17-38-27-31-30-26(32(27)20-9-6-5-7-10-20)19-14-22(34-2)25(36-4)23(15-19)35-3/h5-16H,17H2,1-4H3,(H,29,33)/b18-13+,28-16-
• InChIKey: YFNRJZUIOXBQHV-CRUDXKJNSA-N
• XLogP: 4.85
• TPSA: 113.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.61
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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)-[(E)-3-(furan-2-yl)-2-methylprop-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)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 6372743) is N-[(Z)-[(E)-3-(furan-2-yl)-2-methylprop-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)-[(E)-3-(furan-2-yl)-2-methylprop-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)-[(E)-3-(furan-2-yl)-2-methylprop-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)=C\c3ccco3)n2-c2ccccc2)cc(OC)c1OC.

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

The InChIKey is YFNRJZUIOXBQHV-CRUDXKJNSA-N. The full InChI is InChI=1S/C27H27N5O5S/c1-18(13-21-11-8-12-37-21)16-28-29-24(33)17-38-27-31-30-26(32(27)20-9-6-5-7-10-20)19-14-22(34-2)25(36-4)23(15-19)35-3/h5-16H,17H2,1-4H3,(H,29,33)/b18-13+,28-16-.

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

N-[(Z)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 533.61 g/mol, XLogP of 4.85, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 6372743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).