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

C26H21ClN4O2S — CID 42397213

IUPAC7-(1,3-benzothiazol-2-yl)-4-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESOc1cc(-c2nc3ccccc3s2)cc2c1OCCN(Cc1cccn1-c1ccc(Cl)cn1)C2
InChIInChI=1S/C26H21ClN4O2S/c27-19-7-8-24(28-14-19)31-9-3-4-20(31)16-30-10-11-33-25-18(15-30)12-17(13-22(25)32)26-29-21-5-1-2-6-23(21)34-26/h1-9,12-14,32H,10-11,15-16H2
InChIKeyKMPPMKUMOCKJEW-UHFFFAOYSA-N
MW489.00 g/mol
LogP5.90
Rot. Bonds4

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

7-(1,3-benzothiazol-2-yl)-4-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (PubChem CID 42397213) has the molecular formula C26H21ClN4O2S and a molecular weight of 489.00 g/mol. Its IUPAC name is 7-(1,3-benzothiazol-2-yl)-4-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

Molecular Properties

Compound Name7-(1,3-benzothiazol-2-yl)-4-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
PubChem CID42397213
Molecular FormulaC26H21ClN4O2S
Molecular Weight489.00 g/mol
Exact Mass488.11
IUPAC Name7-(1,3-benzothiazol-2-yl)-4-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESOc1cc(-c2nc3ccccc3s2)cc2c1OCCN(Cc1cccn1-c1ccc(Cl)cn1)C2
InChIInChI=1S/C26H21ClN4O2S/c27-19-7-8-24(28-14-19)31-9-3-4-20(31)16-30-10-11-33-25-18(15-30)12-17(13-22(25)32)26-29-21-5-1-2-6-23(21)34-26/h1-9,12-14,32H,10-11,15-16H2
InChIKeyKMPPMKUMOCKJEW-UHFFFAOYSA-N
XLogP5.90
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.00
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-(1,3-benzothiazol-2-yl)-4-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzothiazol-2-yl)-4-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The IUPAC name of 7-(1,3-benzothiazol-2-yl)-4-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (CID 42397213) is 7-(1,3-benzothiazol-2-yl)-4-[[1-(5-chloro-2-pyridinyl)pyrrol-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-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The canonical SMILES for 7-(1,3-benzothiazol-2-yl)-4-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is Oc1cc(-c2nc3ccccc3s2)cc2c1OCCN(Cc1cccn1-c1ccc(Cl)cn1)C2.
What is the InChIKey of 7-(1,3-benzothiazol-2-yl)-4-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The InChIKey is KMPPMKUMOCKJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O2S/c27-19-7-8-24(28-14-19)31-9-3-4-20(31)16-30-10-11-33-25-18(15-30)12-17(13-22(25)32)26-29-21-5-1-2-6-23(21)34-26/h1-9,12-14,32H,10-11,15-16H2.
What are the key properties of 7-(1,3-benzothiazol-2-yl)-4-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
7-(1,3-benzothiazol-2-yl)-4-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol has a molecular weight of 489.00 g/mol, XLogP of 5.90, 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-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is sourced from PubChem (CID 42397213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).