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

C24H23N3O3S — CID 23624868

IUPACS-methyl 5-[(E)-1-(4-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzenecarbothioate
SMILESCOc1c(C)cc(/C(=C/CCc2nnc(C)o2)c2ccc(C#N)cc2)cc1C(=O)SC
InChIInChI=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+
InChIKeyHIKJWXOTYYTOFH-CGOBSMCZSA-N
MW433.53 g/mol
LogP5.13
Rot. Bonds7

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

S-methyl 5-[(E)-1-(4-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzenecarbothioate (PubChem CID 23624868) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is S-methyl 5-[(E)-1-(4-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzenecarbothioate.

Molecular Properties

Compound NameS-methyl 5-[(E)-1-(4-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzenecarbothioate
PubChem CID23624868
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC NameS-methyl 5-[(E)-1-(4-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzenecarbothioate
SMILESCOc1c(C)cc(/C(=C/CCc2nnc(C)o2)c2ccc(C#N)cc2)cc1C(=O)SC
InChIInChI=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+
InChIKeyHIKJWXOTYYTOFH-CGOBSMCZSA-N
XLogP5.13
TPSA89.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.53
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-methyl 5-[(E)-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-[(E)-1-(4-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzenecarbothioate (CID 23624868) is S-methyl 5-[(E)-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-[(E)-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-[(E)-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-[(E)-1-(4-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzenecarbothioate?
The InChIKey is HIKJWXOTYYTOFH-CGOBSMCZSA-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-[(E)-1-(4-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzenecarbothioate?
S-methyl 5-[(E)-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-[(E)-1-(4-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzenecarbothioate is sourced from PubChem (CID 23624868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).