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

C21H16N4O3S — CID 56700862

IUPAC[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-pyrimidin-4-ylmethanone
SMILESO=C(c1ccncn1)N1CCOc2c(O)cc(-c3nc4ccccc4s3)cc2C1
InChIInChI=1S/C21H16N4O3S/c26-17-10-13(20-24-15-3-1-2-4-18(15)29-20)9-14-11-25(7-8-28-19(14)17)21(27)16-5-6-22-12-23-16/h1-6,9-10,12,26H,7-8,11H2
InChIKeyCLSNCGPJEYFXTQ-UHFFFAOYSA-N
MW404.45 g/mol
LogP3.49
Rot. Bonds2

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

[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-pyrimidin-4-ylmethanone (PubChem CID 56700862) has the molecular formula C21H16N4O3S and a molecular weight of 404.45 g/mol. Its IUPAC name is [7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-pyrimidin-4-ylmethanone.

Molecular Properties

Compound Name[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-pyrimidin-4-ylmethanone
PubChem CID56700862
Molecular FormulaC21H16N4O3S
Molecular Weight404.45 g/mol
Exact Mass404.09
IUPAC Name[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-pyrimidin-4-ylmethanone
SMILESO=C(c1ccncn1)N1CCOc2c(O)cc(-c3nc4ccccc4s3)cc2C1
InChIInChI=1S/C21H16N4O3S/c26-17-10-13(20-24-15-3-1-2-4-18(15)29-20)9-14-11-25(7-8-28-19(14)17)21(27)16-5-6-22-12-23-16/h1-6,9-10,12,26H,7-8,11H2
InChIKeyCLSNCGPJEYFXTQ-UHFFFAOYSA-N
XLogP3.49
TPSA88.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-pyrimidin-4-ylmethanone?
The IUPAC name of [7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-pyrimidin-4-ylmethanone (CID 56700862) is [7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-pyrimidin-4-ylmethanone.
What is the SMILES notation for [7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-pyrimidin-4-ylmethanone?
The canonical SMILES for [7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-pyrimidin-4-ylmethanone is O=C(c1ccncn1)N1CCOc2c(O)cc(-c3nc4ccccc4s3)cc2C1.
What is the InChIKey of [7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-pyrimidin-4-ylmethanone?
The InChIKey is CLSNCGPJEYFXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3S/c26-17-10-13(20-24-15-3-1-2-4-18(15)29-20)9-14-11-25(7-8-28-19(14)17)21(27)16-5-6-22-12-23-16/h1-6,9-10,12,26H,7-8,11H2.
What are the key properties of [7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-pyrimidin-4-ylmethanone?
[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-pyrimidin-4-ylmethanone has a molecular weight of 404.45 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-pyrimidin-4-ylmethanone is sourced from PubChem (CID 56700862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).