(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hex-4-enamide

C24H28N2O5S — CID 52905375

About (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hex-4-enamide

(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hex-4-enamide (PubChem CID 52905375) has the molecular formula C24H28N2O5S and a molecular weight of 456.56 g/mol. Its IUPAC name is (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hex-4-enamide.

Molecular Properties

• Compound Name: (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hex-4-enamide
• PubChem CID: 52905375
• Molecular Formula: C24H28N2O5S
• Molecular Weight: 456.56 g/mol
• Exact Mass: 456.17
• IUPAC Name: (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hex-4-enamide
• SMILES: COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)Nc1nc3c(s1)CCCC3)C(=O)OC2
• InChI: InChI=1S/C24H28N2O5S/c1-13(9-11-19(27)26-24-25-17-6-4-5-7-18(17)32-24)8-10-15-21(28)20-16(12-31-23(20)29)14(2)22(15)30-3/h8,28H,4-7,9-12H2,1-3H3,(H,25,26,27)/b13-8+
• InChIKey: ZCODZVHFJMAETO-MDWZMJQESA-N
• XLogP: 4.62
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.56
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hex-4-enamide?

The IUPAC name of (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hex-4-enamide (CID 52905375) is (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hex-4-enamide.

What is the SMILES notation for (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hex-4-enamide?

The canonical SMILES for (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hex-4-enamide is COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)Nc1nc3c(s1)CCCC3)C(=O)OC2.

What is the InChIKey of (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hex-4-enamide?

The InChIKey is ZCODZVHFJMAETO-MDWZMJQESA-N. The full InChI is InChI=1S/C24H28N2O5S/c1-13(9-11-19(27)26-24-25-17-6-4-5-7-18(17)32-24)8-10-15-21(28)20-16(12-31-23(20)29)14(2)22(15)30-3/h8,28H,4-7,9-12H2,1-3H3,(H,25,26,27)/b13-8+.

What are the key properties of (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hex-4-enamide?

(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hex-4-enamide has a molecular weight of 456.56 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hex-4-enamide is sourced from PubChem (CID 52905375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).