7-(1,3-benzothiazol-2-yl)-4-[(2R)-2-hydroxypropyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

C19H20N2O3S — CID 95222430

About 7-(1,3-benzothiazol-2-yl)-4-[(2R)-2-hydroxypropyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

7-(1,3-benzothiazol-2-yl)-4-[(2R)-2-hydroxypropyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (PubChem CID 95222430) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 7-(1,3-benzothiazol-2-yl)-4-[(2R)-2-hydroxypropyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

Molecular Properties

• Compound Name: 7-(1,3-benzothiazol-2-yl)-4-[(2R)-2-hydroxypropyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• PubChem CID: 95222430
• Molecular Formula: C19H20N2O3S
• Molecular Weight: 356.45 g/mol
• Exact Mass: 356.12
• IUPAC Name: 7-(1,3-benzothiazol-2-yl)-4-[(2R)-2-hydroxypropyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• SMILES: C[C@@H](O)CN1CCOc2c(O)cc(-c3nc4ccccc4s3)cc2C1
• InChI: InChI=1S/C19H20N2O3S/c1-12(22)10-21-6-7-24-18-14(11-21)8-13(9-16(18)23)19-20-15-4-2-3-5-17(15)25-19/h2-5,8-9,12,22-23H,6-7,10-11H2,1H3/t12-/m1/s1
• InChIKey: MEVUDXZFDJVSNP-GFCCVEGCSA-N
• XLogP: 3.24
• TPSA: 65.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	356.45
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzothiazol-2-yl)-4-[(2R)-2-hydroxypropyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?

The IUPAC name of 7-(1,3-benzothiazol-2-yl)-4-[(2R)-2-hydroxypropyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (CID 95222430) is 7-(1,3-benzothiazol-2-yl)-4-[(2R)-2-hydroxypropyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

What is the SMILES notation for 7-(1,3-benzothiazol-2-yl)-4-[(2R)-2-hydroxypropyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?

The canonical SMILES for 7-(1,3-benzothiazol-2-yl)-4-[(2R)-2-hydroxypropyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is C[C@@H](O)CN1CCOc2c(O)cc(-c3nc4ccccc4s3)cc2C1.

What is the InChIKey of 7-(1,3-benzothiazol-2-yl)-4-[(2R)-2-hydroxypropyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?

The InChIKey is MEVUDXZFDJVSNP-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-12(22)10-21-6-7-24-18-14(11-21)8-13(9-16(18)23)19-20-15-4-2-3-5-17(15)25-19/h2-5,8-9,12,22-23H,6-7,10-11H2,1H3/t12-/m1/s1.

What are the key properties of 7-(1,3-benzothiazol-2-yl)-4-[(2R)-2-hydroxypropyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?

7-(1,3-benzothiazol-2-yl)-4-[(2R)-2-hydroxypropyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol has a molecular weight of 356.45 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1,3-benzothiazol-2-yl)-4-[(2R)-2-hydroxypropyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is sourced from PubChem (CID 95222430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).