2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[5-[(4-methoxyphenyl)methoxy]furan-2-yl]methylideneamino]acetamide

C27H27ClN6O4S — CID 17047972

About 2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[5-[(4-methoxyphenyl)methoxy]furan-2-yl]methylideneamino]acetamide

2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[5-[(4-methoxyphenyl)methoxy]furan-2-yl]methylideneamino]acetamide (PubChem CID 17047972) has the molecular formula C27H27ClN6O4S and a molecular weight of 567.07 g/mol. Its IUPAC name is 2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[5-[(4-methoxyphenyl)methoxy]furan-2-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[5-[(4-methoxyphenyl)methoxy]furan-2-yl]methylideneamino]acetamide
• PubChem CID: 17047972
• Molecular Formula: C27H27ClN6O4S
• Molecular Weight: 567.07 g/mol
• Exact Mass: 566.15
• IUPAC Name: 2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[5-[(4-methoxyphenyl)methoxy]furan-2-yl]methylideneamino]acetamide
• SMILES: C=CCn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)N/N=C/c1ccc(OCc2ccc(OC)cc2)o1
• InChI: InChI=1S/C27H27ClN6O4S/c1-3-14-34-24(16-29-21-8-6-20(28)7-9-21)31-33-27(34)39-18-25(35)32-30-15-23-12-13-26(38-23)37-17-19-4-10-22(36-2)11-5-19/h3-13,15,29H,1,14,16-18H2,2H3,(H,32,35)/b30-15+
• InChIKey: MKWUPPREOHIJHY-FJEPWZHXSA-N
• XLogP: 5.15
• TPSA: 115.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.07
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[5-[(4-methoxyphenyl)methoxy]furan-2-yl]methylideneamino]acetamide?

The IUPAC name of 2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[5-[(4-methoxyphenyl)methoxy]furan-2-yl]methylideneamino]acetamide (CID 17047972) is 2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[5-[(4-methoxyphenyl)methoxy]furan-2-yl]methylideneamino]acetamide.

What is the SMILES notation for 2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[5-[(4-methoxyphenyl)methoxy]furan-2-yl]methylideneamino]acetamide?

The canonical SMILES for 2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[5-[(4-methoxyphenyl)methoxy]furan-2-yl]methylideneamino]acetamide is C=CCn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)N/N=C/c1ccc(OCc2ccc(OC)cc2)o1.

What is the InChIKey of 2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[5-[(4-methoxyphenyl)methoxy]furan-2-yl]methylideneamino]acetamide?

The InChIKey is MKWUPPREOHIJHY-FJEPWZHXSA-N. The full InChI is InChI=1S/C27H27ClN6O4S/c1-3-14-34-24(16-29-21-8-6-20(28)7-9-21)31-33-27(34)39-18-25(35)32-30-15-23-12-13-26(38-23)37-17-19-4-10-22(36-2)11-5-19/h3-13,15,29H,1,14,16-18H2,2H3,(H,32,35)/b30-15+.

What are the key properties of 2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[5-[(4-methoxyphenyl)methoxy]furan-2-yl]methylideneamino]acetamide?

2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[5-[(4-methoxyphenyl)methoxy]furan-2-yl]methylideneamino]acetamide has a molecular weight of 567.07 g/mol, XLogP of 5.15, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[5-[(4-methoxyphenyl)methoxy]furan-2-yl]methylideneamino]acetamide is sourced from PubChem (CID 17047972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).