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

C26H22N4O2S — CID 42364796

IUPAC7-(1,3-benzothiazol-2-yl)-4-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESOc1cc(-c2nc3ccccc3s2)cc2c1OCCN(Cc1cccn1-c1ccccn1)C2
InChIInChI=1S/C26H22N4O2S/c31-22-15-18(26-28-21-7-1-2-8-23(21)33-26)14-19-16-29(12-13-32-25(19)22)17-20-6-5-11-30(20)24-9-3-4-10-27-24/h1-11,14-15,31H,12-13,16-17H2
InChIKeyKRBJFNDOIJZULU-UHFFFAOYSA-N
MW454.56 g/mol
LogP5.25
Rot. Bonds4

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

7-(1,3-benzothiazol-2-yl)-4-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (PubChem CID 42364796) has the molecular formula C26H22N4O2S and a molecular weight of 454.56 g/mol. Its IUPAC name is 7-(1,3-benzothiazol-2-yl)-4-[(1-pyridin-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-pyridin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
PubChem CID42364796
Molecular FormulaC26H22N4O2S
Molecular Weight454.56 g/mol
Exact Mass454.15
IUPAC Name7-(1,3-benzothiazol-2-yl)-4-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESOc1cc(-c2nc3ccccc3s2)cc2c1OCCN(Cc1cccn1-c1ccccn1)C2
InChIInChI=1S/C26H22N4O2S/c31-22-15-18(26-28-21-7-1-2-8-23(21)33-26)14-19-16-29(12-13-32-25(19)22)17-20-6-5-11-30(20)24-9-3-4-10-27-24/h1-11,14-15,31H,12-13,16-17H2
InChIKeyKRBJFNDOIJZULU-UHFFFAOYSA-N
XLogP5.25
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.56
LogP ≤ 55.25
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)-4-[(1-pyridin-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-pyridin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (CID 42364796) is 7-(1,3-benzothiazol-2-yl)-4-[(1-pyridin-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-pyridin-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-pyridin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is Oc1cc(-c2nc3ccccc3s2)cc2c1OCCN(Cc1cccn1-c1ccccn1)C2.
What is the InChIKey of 7-(1,3-benzothiazol-2-yl)-4-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The InChIKey is KRBJFNDOIJZULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2S/c31-22-15-18(26-28-21-7-1-2-8-23(21)33-26)14-19-16-29(12-13-32-25(19)22)17-20-6-5-11-30(20)24-9-3-4-10-27-24/h1-11,14-15,31H,12-13,16-17H2.
What are the key properties of 7-(1,3-benzothiazol-2-yl)-4-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
7-(1,3-benzothiazol-2-yl)-4-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol has a molecular weight of 454.56 g/mol, XLogP of 5.25, 4 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)-4-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is sourced from PubChem (CID 42364796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).