2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one

C16H16N2O2S — CID 63190945

IUPAC2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESO=C1CCCc2nc(N3CCOc4ccccc4C3)sc21
InChIInChI=1S/C16H16N2O2S/c19-13-6-3-5-12-15(13)21-16(17-12)18-8-9-20-14-7-2-1-4-11(14)10-18/h1-2,4,7H,3,5-6,8-10H2
InChIKeyYZFSORNOLIKWGF-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.06
Rot. Bonds1

About 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one (PubChem CID 63190945) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
PubChem CID63190945
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESO=C1CCCc2nc(N3CCOc4ccccc4C3)sc21
InChIInChI=1S/C16H16N2O2S/c19-13-6-3-5-12-15(13)21-16(17-12)18-8-9-20-14-7-2-1-4-11(14)10-18/h1-2,4,7H,3,5-6,8-10H2
InChIKeyYZFSORNOLIKWGF-UHFFFAOYSA-N
XLogP3.06
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one (CID 63190945) is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one.
What is the SMILES notation for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The canonical SMILES for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one is O=C1CCCc2nc(N3CCOc4ccccc4C3)sc21.
What is the InChIKey of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The InChIKey is YZFSORNOLIKWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c19-13-6-3-5-12-15(13)21-16(17-12)18-8-9-20-14-7-2-1-4-11(14)10-18/h1-2,4,7H,3,5-6,8-10H2.
What are the key properties of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one has a molecular weight of 300.38 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one is sourced from PubChem (CID 63190945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).