S-methyl 5-[(Z)-1-(3-cyanophenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-2-methoxy-3-methylbenzenecarbothioate

C25H25N3O3S — CID 23625032

About S-methyl 5-[(Z)-1-(3-cyanophenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-2-methoxy-3-methylbenzenecarbothioate

S-methyl 5-[(Z)-1-(3-cyanophenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-2-methoxy-3-methylbenzenecarbothioate (PubChem CID 23625032) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is S-methyl 5-[(Z)-1-(3-cyanophenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-2-methoxy-3-methylbenzenecarbothioate.

Molecular Properties

• Compound Name: S-methyl 5-[(Z)-1-(3-cyanophenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-2-methoxy-3-methylbenzenecarbothioate
• PubChem CID: 23625032
• Molecular Formula: C25H25N3O3S
• Molecular Weight: 447.56 g/mol
• Exact Mass: 447.16
• IUPAC Name: S-methyl 5-[(Z)-1-(3-cyanophenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-2-methoxy-3-methylbenzenecarbothioate
• SMILES: COc1c(C)cc(/C(=C\CCCc2nnc(C)o2)c2cccc(C#N)c2)cc1C(=O)SC
• InChI: InChI=1S/C25H25N3O3S/c1-16-12-20(14-22(24(16)30-3)25(29)32-4)21(19-9-7-8-18(13-19)15-26)10-5-6-11-23-28-27-17(2)31-23/h7-10,12-14H,5-6,11H2,1-4H3/b21-10-
• InChIKey: MXTMORGVKVRRJG-FBHDLOMBSA-N
• XLogP: 5.52
• TPSA: 89.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.56
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-methyl 5-[(Z)-1-(3-cyanophenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-2-methoxy-3-methylbenzenecarbothioate?

The IUPAC name of S-methyl 5-[(Z)-1-(3-cyanophenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-2-methoxy-3-methylbenzenecarbothioate (CID 23625032) is S-methyl 5-[(Z)-1-(3-cyanophenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-2-methoxy-3-methylbenzenecarbothioate.

What is the SMILES notation for S-methyl 5-[(Z)-1-(3-cyanophenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-2-methoxy-3-methylbenzenecarbothioate?

The canonical SMILES for S-methyl 5-[(Z)-1-(3-cyanophenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-2-methoxy-3-methylbenzenecarbothioate is COc1c(C)cc(/C(=C\CCCc2nnc(C)o2)c2cccc(C#N)c2)cc1C(=O)SC.

What is the InChIKey of S-methyl 5-[(Z)-1-(3-cyanophenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-2-methoxy-3-methylbenzenecarbothioate?

The InChIKey is MXTMORGVKVRRJG-FBHDLOMBSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-16-12-20(14-22(24(16)30-3)25(29)32-4)21(19-9-7-8-18(13-19)15-26)10-5-6-11-23-28-27-17(2)31-23/h7-10,12-14H,5-6,11H2,1-4H3/b21-10-.

What are the key properties of S-methyl 5-[(Z)-1-(3-cyanophenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-2-methoxy-3-methylbenzenecarbothioate?

S-methyl 5-[(Z)-1-(3-cyanophenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-2-methoxy-3-methylbenzenecarbothioate has a molecular weight of 447.56 g/mol, XLogP of 5.52, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for S-methyl 5-[(Z)-1-(3-cyanophenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-2-methoxy-3-methylbenzenecarbothioate is sourced from PubChem (CID 23625032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).