2-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoacetamide

C18H15N3O4S — CID 56721215

IUPAC2-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoacetamide
SMILESNC(=O)C(=O)N1CCOc2c(O)cc(-c3nc4ccccc4s3)cc2C1
InChIInChI=1S/C18H15N3O4S/c19-16(23)18(24)21-5-6-25-15-11(9-21)7-10(8-13(15)22)17-20-12-3-1-2-4-14(12)26-17/h1-4,7-8,22H,5-6,9H2,(H2,19,23)
InChIKeyZVZOLLUOAYKSSR-UHFFFAOYSA-N
MW369.40 g/mol
LogP1.88
Rot. Bonds1

About 2-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoacetamide

2-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoacetamide (PubChem CID 56721215) has the molecular formula C18H15N3O4S and a molecular weight of 369.40 g/mol. Its IUPAC name is 2-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoacetamide.

Molecular Properties

Compound Name2-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoacetamide
PubChem CID56721215
Molecular FormulaC18H15N3O4S
Molecular Weight369.40 g/mol
Exact Mass369.08
IUPAC Name2-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoacetamide
SMILESNC(=O)C(=O)N1CCOc2c(O)cc(-c3nc4ccccc4s3)cc2C1
InChIInChI=1S/C18H15N3O4S/c19-16(23)18(24)21-5-6-25-15-11(9-21)7-10(8-13(15)22)17-20-12-3-1-2-4-14(12)26-17/h1-4,7-8,22H,5-6,9H2,(H2,19,23)
InChIKeyZVZOLLUOAYKSSR-UHFFFAOYSA-N
XLogP1.88
TPSA105.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 56715361
(2R)-2-amino-1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
CID 56759217
(2R)-2-amino-1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one;hydrochloride
CID 154891992
(2R)-3-amino-1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one
CID 95190795
1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylbutan-1-one
CID 56743414
[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluorophenyl)methanone
CID 56712518
1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pent-4-en-1-one
CID 56738837
(2S)-1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(methylamino)propan-1-one;hydrochloride
CID 154884846
[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2R)-pyrrolidin-2-yl]methanone;hydrochloride
CID 154885955
5-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1H-pyridin-2-one
CID 56714510
7-(1,3-benzothiazol-2-yl)-4-[(2R)-2-hydroxypropyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 95222430
7-(1,3-benzothiazol-2-yl)-4-[(2S)-2-hydroxypropyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 95222429

Frequently Asked Questions

What is the IUPAC name of 2-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoacetamide?
The IUPAC name of 2-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoacetamide (CID 56721215) is 2-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoacetamide.
What is the SMILES notation for 2-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoacetamide?
The canonical SMILES for 2-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoacetamide is NC(=O)C(=O)N1CCOc2c(O)cc(-c3nc4ccccc4s3)cc2C1.
What is the InChIKey of 2-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoacetamide?
The InChIKey is ZVZOLLUOAYKSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4S/c19-16(23)18(24)21-5-6-25-15-11(9-21)7-10(8-13(15)22)17-20-12-3-1-2-4-14(12)26-17/h1-4,7-8,22H,5-6,9H2,(H2,19,23).
What are the key properties of 2-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoacetamide?
2-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoacetamide has a molecular weight of 369.40 g/mol, XLogP of 1.88, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoacetamide is sourced from PubChem (CID 56721215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).