7-(1,3-benzothiazol-2-yl)-4-[(E)-3-(furan-2-yl)prop-2-enyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine

C24H22N2O3S — CID 26398932

About 7-(1,3-benzothiazol-2-yl)-4-[(E)-3-(furan-2-yl)prop-2-enyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine

7-(1,3-benzothiazol-2-yl)-4-[(E)-3-(furan-2-yl)prop-2-enyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 26398932) has the molecular formula C24H22N2O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is 7-(1,3-benzothiazol-2-yl)-4-[(E)-3-(furan-2-yl)prop-2-enyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

• Compound Name: 7-(1,3-benzothiazol-2-yl)-4-[(E)-3-(furan-2-yl)prop-2-enyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• PubChem CID: 26398932
• Molecular Formula: C24H22N2O3S
• Molecular Weight: 418.52 g/mol
• Exact Mass: 418.14
• IUPAC Name: 7-(1,3-benzothiazol-2-yl)-4-[(E)-3-(furan-2-yl)prop-2-enyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• SMILES: COc1cc(-c2nc3ccccc3s2)cc2c1OCCN(C/C=C/c1ccco1)C2
• InChI: InChI=1S/C24H22N2O3S/c1-27-21-15-17(24-25-20-8-2-3-9-22(20)30-24)14-18-16-26(11-13-29-23(18)21)10-4-6-19-7-5-12-28-19/h2-9,12,14-15H,10-11,13,16H2,1H3/b6-4+
• InChIKey: WXBJNMJSJYQHNB-GQCTYLIASA-N
• XLogP: 5.47
• TPSA: 47.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.52
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzothiazol-2-yl)-4-[(E)-3-(furan-2-yl)prop-2-enyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine?

The IUPAC name of 7-(1,3-benzothiazol-2-yl)-4-[(E)-3-(furan-2-yl)prop-2-enyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine (CID 26398932) is 7-(1,3-benzothiazol-2-yl)-4-[(E)-3-(furan-2-yl)prop-2-enyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine.

What is the SMILES notation for 7-(1,3-benzothiazol-2-yl)-4-[(E)-3-(furan-2-yl)prop-2-enyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine?

The canonical SMILES for 7-(1,3-benzothiazol-2-yl)-4-[(E)-3-(furan-2-yl)prop-2-enyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine is COc1cc(-c2nc3ccccc3s2)cc2c1OCCN(C/C=C/c1ccco1)C2.

What is the InChIKey of 7-(1,3-benzothiazol-2-yl)-4-[(E)-3-(furan-2-yl)prop-2-enyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine?

The InChIKey is WXBJNMJSJYQHNB-GQCTYLIASA-N. The full InChI is InChI=1S/C24H22N2O3S/c1-27-21-15-17(24-25-20-8-2-3-9-22(20)30-24)14-18-16-26(11-13-29-23(18)21)10-4-6-19-7-5-12-28-19/h2-9,12,14-15H,10-11,13,16H2,1H3/b6-4+.

What are the key properties of 7-(1,3-benzothiazol-2-yl)-4-[(E)-3-(furan-2-yl)prop-2-enyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine?

7-(1,3-benzothiazol-2-yl)-4-[(E)-3-(furan-2-yl)prop-2-enyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 418.52 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1,3-benzothiazol-2-yl)-4-[(E)-3-(furan-2-yl)prop-2-enyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 26398932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).