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

C24H23N3O3S — CID 23624699

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

S-methyl 5-[(Z)-1-(4-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzenecarbothioate (PubChem CID 23624699) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is S-methyl 5-[(Z)-1-(4-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzenecarbothioate.

Molecular Properties

• Compound Name: S-methyl 5-[(Z)-1-(4-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzenecarbothioate
• PubChem CID: 23624699
• Molecular Formula: C24H23N3O3S
• Molecular Weight: 433.53 g/mol
• Exact Mass: 433.15
• IUPAC Name: S-methyl 5-[(Z)-1-(4-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzenecarbothioate
• SMILES: COc1c(C)cc(/C(=C\CCc2nnc(C)o2)c2ccc(C#N)cc2)cc1C(=O)SC
• InChI: InChI=1S/C24H23N3O3S/c1-15-12-19(13-21(23(15)29-3)24(28)31-4)20(18-10-8-17(14-25)9-11-18)6-5-7-22-27-26-16(2)30-22/h6,8-13H,5,7H2,1-4H3/b20-6-
• InChIKey: HIKJWXOTYYTOFH-IOXNKQMXSA-N
• XLogP: 5.13
• TPSA: 89.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.53
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of S-methyl 5-[(Z)-1-(4-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzenecarbothioate (CID 23624699) is S-methyl 5-[(Z)-1-(4-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzenecarbothioate.

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

The canonical SMILES for S-methyl 5-[(Z)-1-(4-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzenecarbothioate is COc1c(C)cc(/C(=C\CCc2nnc(C)o2)c2ccc(C#N)cc2)cc1C(=O)SC.

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

The InChIKey is HIKJWXOTYYTOFH-IOXNKQMXSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-15-12-19(13-21(23(15)29-3)24(28)31-4)20(18-10-8-17(14-25)9-11-18)6-5-7-22-27-26-16(2)30-22/h6,8-13H,5,7H2,1-4H3/b20-6-.

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

S-methyl 5-[(Z)-1-(4-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzenecarbothioate has a molecular weight of 433.53 g/mol, XLogP of 5.13, 7 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-(4-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzenecarbothioate is sourced from PubChem (CID 23624699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).