2-methoxy-5-[(Z)-1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-3-methylbenzoic acid

C26H28N2O6S — CID 87728457

About 2-methoxy-5-[(Z)-1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-3-methylbenzoic acid

2-methoxy-5-[(Z)-1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-3-methylbenzoic acid (PubChem CID 87728457) has the molecular formula C26H28N2O6S and a molecular weight of 496.59 g/mol. Its IUPAC name is 2-methoxy-5-[(Z)-1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-3-methylbenzoic acid.

Molecular Properties

• Compound Name: 2-methoxy-5-[(Z)-1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-3-methylbenzoic acid
• PubChem CID: 87728457
• Molecular Formula: C26H28N2O6S
• Molecular Weight: 496.59 g/mol
• Exact Mass: 496.17
• IUPAC Name: 2-methoxy-5-[(Z)-1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-3-methylbenzoic acid
• SMILES: COc1c(C)cc(/C(=C/CCc2nnc(C)o2)c2cc(C)c(OC)c(C(=O)SC)c2)cc1C(=O)O
• InChI: InChI=1S/C26H28N2O6S/c1-14-10-17(12-20(25(29)30)23(14)32-4)19(8-7-9-22-28-27-16(3)34-22)18-11-15(2)24(33-5)21(13-18)26(31)35-6/h8,10-13H,7,9H2,1-6H3,(H,29,30)/b19-8-
• InChIKey: FGYVGOXXDPEOCZ-UWVJOHFNSA-N
• XLogP: 5.28
• TPSA: 111.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.59
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-methoxy-5-[(Z)-1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-3-methylbenzoic acid (CID 87728457) is 2-methoxy-5-[(Z)-1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-3-methylbenzoic acid.

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

The canonical SMILES for 2-methoxy-5-[(Z)-1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-3-methylbenzoic acid is COc1c(C)cc(/C(=C/CCc2nnc(C)o2)c2cc(C)c(OC)c(C(=O)SC)c2)cc1C(=O)O.

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

The InChIKey is FGYVGOXXDPEOCZ-UWVJOHFNSA-N. The full InChI is InChI=1S/C26H28N2O6S/c1-14-10-17(12-20(25(29)30)23(14)32-4)19(8-7-9-22-28-27-16(3)34-22)18-11-15(2)24(33-5)21(13-18)26(31)35-6/h8,10-13H,7,9H2,1-6H3,(H,29,30)/b19-8-.

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

2-methoxy-5-[(Z)-1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-3-methylbenzoic acid has a molecular weight of 496.59 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-5-[(Z)-1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-3-methylbenzoic acid is sourced from PubChem (CID 87728457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).