7-(1,3-benzothiazol-2-yl)-9-[(3R)-oxolan-3-yl]oxy-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepine

C24H22N2O5S3 — CID 42482638

About 7-(1,3-benzothiazol-2-yl)-9-[(3R)-oxolan-3-yl]oxy-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepine

7-(1,3-benzothiazol-2-yl)-9-[(3R)-oxolan-3-yl]oxy-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 42482638) has the molecular formula C24H22N2O5S3 and a molecular weight of 514.65 g/mol. Its IUPAC name is 7-(1,3-benzothiazol-2-yl)-9-[(3R)-oxolan-3-yl]oxy-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

• Compound Name: 7-(1,3-benzothiazol-2-yl)-9-[(3R)-oxolan-3-yl]oxy-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
• PubChem CID: 42482638
• Molecular Formula: C24H22N2O5S3
• Molecular Weight: 514.65 g/mol
• Exact Mass: 514.07
• IUPAC Name: 7-(1,3-benzothiazol-2-yl)-9-[(3R)-oxolan-3-yl]oxy-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
• SMILES: O=S(=O)(c1cccs1)N1CCOc2c(cc(-c3nc4ccccc4s3)cc2O[C@@H]2CCOC2)C1
• InChI: InChI=1S/C24H22N2O5S3/c27-34(28,22-6-3-11-32-22)26-8-10-30-23-17(14-26)12-16(13-20(23)31-18-7-9-29-15-18)24-25-19-4-1-2-5-21(19)33-24/h1-6,11-13,18H,7-10,14-15H2/t18-/m1/s1
• InChIKey: ZKGYUUVGXCPLGV-GOSISDBHSA-N
• XLogP: 4.78
• TPSA: 77.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.65
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzothiazol-2-yl)-9-[(3R)-oxolan-3-yl]oxy-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepine?

The IUPAC name of 7-(1,3-benzothiazol-2-yl)-9-[(3R)-oxolan-3-yl]oxy-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepine (CID 42482638) is 7-(1,3-benzothiazol-2-yl)-9-[(3R)-oxolan-3-yl]oxy-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepine.

What is the SMILES notation for 7-(1,3-benzothiazol-2-yl)-9-[(3R)-oxolan-3-yl]oxy-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepine?

The canonical SMILES for 7-(1,3-benzothiazol-2-yl)-9-[(3R)-oxolan-3-yl]oxy-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepine is O=S(=O)(c1cccs1)N1CCOc2c(cc(-c3nc4ccccc4s3)cc2O[C@@H]2CCOC2)C1.

What is the InChIKey of 7-(1,3-benzothiazol-2-yl)-9-[(3R)-oxolan-3-yl]oxy-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepine?

The InChIKey is ZKGYUUVGXCPLGV-GOSISDBHSA-N. The full InChI is InChI=1S/C24H22N2O5S3/c27-34(28,22-6-3-11-32-22)26-8-10-30-23-17(14-26)12-16(13-20(23)31-18-7-9-29-15-18)24-25-19-4-1-2-5-21(19)33-24/h1-6,11-13,18H,7-10,14-15H2/t18-/m1/s1.

What are the key properties of 7-(1,3-benzothiazol-2-yl)-9-[(3R)-oxolan-3-yl]oxy-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepine?

7-(1,3-benzothiazol-2-yl)-9-[(3R)-oxolan-3-yl]oxy-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 514.65 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1,3-benzothiazol-2-yl)-9-[(3R)-oxolan-3-yl]oxy-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 42482638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).