(Z)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)but-3-enamide

C27H22N2O5S — CID 29448109

About (Z)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)but-3-enamide

(Z)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)but-3-enamide (PubChem CID 29448109) has the molecular formula C27H22N2O5S and a molecular weight of 486.55 g/mol. Its IUPAC name is (Z)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)but-3-enamide.

Molecular Properties

• Compound Name: (Z)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)but-3-enamide
• PubChem CID: 29448109
• Molecular Formula: C27H22N2O5S
• Molecular Weight: 486.55 g/mol
• Exact Mass: 486.12
• IUPAC Name: (Z)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)but-3-enamide
• SMILES: COc1ccc(/C=C(/CC(=O)Nc2cc3c(cc2C(C)=O)OCO3)c2nc3ccccc3s2)cc1
• InChI: InChI=1S/C27H22N2O5S/c1-16(30)20-13-23-24(34-15-33-23)14-22(20)28-26(31)12-18(11-17-7-9-19(32-2)10-8-17)27-29-21-5-3-4-6-25(21)35-27/h3-11,13-14H,12,15H2,1-2H3,(H,28,31)/b18-11-
• InChIKey: ZJBLLNXSXWLVJN-WQRHYEAKSA-N
• XLogP: 5.81
• TPSA: 86.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.55
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)but-3-enamide?

The IUPAC name of (Z)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)but-3-enamide (CID 29448109) is (Z)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)but-3-enamide.

What is the SMILES notation for (Z)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)but-3-enamide?

The canonical SMILES for (Z)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)but-3-enamide is COc1ccc(/C=C(/CC(=O)Nc2cc3c(cc2C(C)=O)OCO3)c2nc3ccccc3s2)cc1.

What is the InChIKey of (Z)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)but-3-enamide?

The InChIKey is ZJBLLNXSXWLVJN-WQRHYEAKSA-N. The full InChI is InChI=1S/C27H22N2O5S/c1-16(30)20-13-23-24(34-15-33-23)14-22(20)28-26(31)12-18(11-17-7-9-19(32-2)10-8-17)27-29-21-5-3-4-6-25(21)35-27/h3-11,13-14H,12,15H2,1-2H3,(H,28,31)/b18-11-.

What are the key properties of (Z)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)but-3-enamide?

(Z)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)but-3-enamide has a molecular weight of 486.55 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)but-3-enamide is sourced from PubChem (CID 29448109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).