S-methyl 5-[(Z)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzenecarbothioate

C26H27N3O5S — CID 23624701

About S-methyl 5-[(Z)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzenecarbothioate

S-methyl 5-[(Z)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzenecarbothioate (PubChem CID 23624701) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is S-methyl 5-[(Z)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-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-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzenecarbothioate
• PubChem CID: 23624701
• Molecular Formula: C26H27N3O5S
• Molecular Weight: 493.59 g/mol
• Exact Mass: 493.17
• IUPAC Name: S-methyl 5-[(Z)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-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)c2cc(C)c3oc(=O)n(C)c3c2)cc1C(=O)SC
• InChI: InChI=1S/C26H27N3O5S/c1-14-10-17(12-20(23(14)32-5)25(30)35-6)19(8-7-9-22-28-27-16(3)33-22)18-11-15(2)24-21(13-18)29(4)26(31)34-24/h8,10-13H,7,9H2,1-6H3/b19-8-
• InChIKey: DWFXBPNJKQKBSA-UWVJOHFNSA-N
• XLogP: 5.02
• TPSA: 100.36 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.59
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-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-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzenecarbothioate (CID 23624701) is S-methyl 5-[(Z)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-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-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-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-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-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)c2cc(C)c3oc(=O)n(C)c3c2)cc1C(=O)SC.

What is the InChIKey of S-methyl 5-[(Z)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzenecarbothioate?

The InChIKey is DWFXBPNJKQKBSA-UWVJOHFNSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-14-10-17(12-20(23(14)32-5)25(30)35-6)19(8-7-9-22-28-27-16(3)33-22)18-11-15(2)24-21(13-18)29(4)26(31)34-24/h8,10-13H,7,9H2,1-6H3/b19-8-.

What are the key properties of S-methyl 5-[(Z)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzenecarbothioate?

S-methyl 5-[(Z)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzenecarbothioate has a molecular weight of 493.59 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for S-methyl 5-[(Z)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzenecarbothioate is sourced from PubChem (CID 23624701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).