7-(1,3-benzothiazol-2-yl)-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

C25H21N5O2S — CID 42355365

IUPAC7-(1,3-benzothiazol-2-yl)-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESOc1cc(-c2nc3ccccc3s2)cc2c1OCCN(Cc1cccn1-c1ncccn1)C2
InChIInChI=1S/C25H21N5O2S/c31-21-14-17(24-28-20-6-1-2-7-22(20)33-24)13-18-15-29(11-12-32-23(18)21)16-19-5-3-10-30(19)25-26-8-4-9-27-25/h1-10,13-14,31H,11-12,15-16H2
InChIKeyPZEOLYOKWKISMG-UHFFFAOYSA-N
MW455.54 g/mol
LogP4.64
Rot. Bonds4

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

7-(1,3-benzothiazol-2-yl)-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (PubChem CID 42355365) has the molecular formula C25H21N5O2S and a molecular weight of 455.54 g/mol. Its IUPAC name is 7-(1,3-benzothiazol-2-yl)-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

Molecular Properties

Compound Name7-(1,3-benzothiazol-2-yl)-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
PubChem CID42355365
Molecular FormulaC25H21N5O2S
Molecular Weight455.54 g/mol
Exact Mass455.14
IUPAC Name7-(1,3-benzothiazol-2-yl)-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESOc1cc(-c2nc3ccccc3s2)cc2c1OCCN(Cc1cccn1-c1ncccn1)C2
InChIInChI=1S/C25H21N5O2S/c31-21-14-17(24-28-20-6-1-2-7-22(20)33-24)13-18-15-29(11-12-32-23(18)21)16-19-5-3-10-30(19)25-26-8-4-9-27-25/h1-10,13-14,31H,11-12,15-16H2
InChIKeyPZEOLYOKWKISMG-UHFFFAOYSA-N
XLogP4.64
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzothiazol-2-yl)-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The IUPAC name of 7-(1,3-benzothiazol-2-yl)-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (CID 42355365) is 7-(1,3-benzothiazol-2-yl)-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.
What is the SMILES notation for 7-(1,3-benzothiazol-2-yl)-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The canonical SMILES for 7-(1,3-benzothiazol-2-yl)-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is Oc1cc(-c2nc3ccccc3s2)cc2c1OCCN(Cc1cccn1-c1ncccn1)C2.
What is the InChIKey of 7-(1,3-benzothiazol-2-yl)-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The InChIKey is PZEOLYOKWKISMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2S/c31-21-14-17(24-28-20-6-1-2-7-22(20)33-24)13-18-15-29(11-12-32-23(18)21)16-19-5-3-10-30(19)25-26-8-4-9-27-25/h1-10,13-14,31H,11-12,15-16H2.
What are the key properties of 7-(1,3-benzothiazol-2-yl)-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
7-(1,3-benzothiazol-2-yl)-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol has a molecular weight of 455.54 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-benzothiazol-2-yl)-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is sourced from PubChem (CID 42355365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).