12-benzyl-6,11-dihydrobenzo[c][1,6]benzothiazocine

C21H19NS — CID 165352100

IUPAC12-benzyl-6,11-dihydrobenzo[c][1,6]benzothiazocine
SMILESc1ccc(CN2Cc3ccccc3CSc3ccccc32)cc1
InChIInChI=1S/C21H19NS/c1-2-8-17(9-3-1)14-22-15-18-10-4-5-11-19(18)16-23-21-13-7-6-12-20(21)22/h1-13H,14-16H2
InChIKeyBZWWOIUAWHQSNC-UHFFFAOYSA-N
MW317.46 g/mol
LogP5.50
Rot. Bonds2

About 12-benzyl-6,11-dihydrobenzo[c][1,6]benzothiazocine

12-benzyl-6,11-dihydrobenzo[c][1,6]benzothiazocine (PubChem CID 165352100) has the molecular formula C21H19NS and a molecular weight of 317.46 g/mol. Its IUPAC name is 12-benzyl-6,11-dihydrobenzo[c][1,6]benzothiazocine.

Molecular Properties

Compound Name12-benzyl-6,11-dihydrobenzo[c][1,6]benzothiazocine
PubChem CID165352100
Molecular FormulaC21H19NS
Molecular Weight317.46 g/mol
Exact Mass317.12
IUPAC Name12-benzyl-6,11-dihydrobenzo[c][1,6]benzothiazocine
SMILESc1ccc(CN2Cc3ccccc3CSc3ccccc32)cc1
InChIInChI=1S/C21H19NS/c1-2-8-17(9-3-1)14-22-15-18-10-4-5-11-19(18)16-23-21-13-7-6-12-20(21)22/h1-13H,14-16H2
InChIKeyBZWWOIUAWHQSNC-UHFFFAOYSA-N
XLogP5.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.46
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 5080554
3-benzyl-2H-1,3-benzothiazole;hydrobromide
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1-benzyl-3-[(E)-2-(1-benzyl-2,5-dihydro-1-benzazepin-3-yl)ethenyl]-2,5-dihydro-1-benzazepine
CID 134837655
2-benzyl-3-methylimidazo[5,1-d][1,5]benzothiazepine-1,4-dione
CID 11221378
3-benzyl-1,3-thiazolidin-2-imine
CID 15163853
4-[(3-chloro-6H-benzo[b][1,4]benzothiazepin-5-yl)methyl]benzoic acid
CID 19777978
2-benzyl-1,2-thiazolidin-4-one
CID 134182902
2-benzyl-1H-isoquinolin-3-amine bromide
CID 21177597
4-benzyl-1,3-dihydroquinoxalin-2-one
CID 759495
4-[(4-methylphenyl)methyl]-1,4-benzothiazin-3-one
CID 774117
4-benzyl-5H-1,4-benzoxazepin-3-one
CID 22665722
1-[(3R)-1-benzyl-3,4-dihydro-2H-quinolin-3-yl]ethanone
CID 22882347

Frequently Asked Questions

What is the IUPAC name of 12-benzyl-6,11-dihydrobenzo[c][1,6]benzothiazocine?
The IUPAC name of 12-benzyl-6,11-dihydrobenzo[c][1,6]benzothiazocine (CID 165352100) is 12-benzyl-6,11-dihydrobenzo[c][1,6]benzothiazocine.
What is the SMILES notation for 12-benzyl-6,11-dihydrobenzo[c][1,6]benzothiazocine?
The canonical SMILES for 12-benzyl-6,11-dihydrobenzo[c][1,6]benzothiazocine is c1ccc(CN2Cc3ccccc3CSc3ccccc32)cc1.
What is the InChIKey of 12-benzyl-6,11-dihydrobenzo[c][1,6]benzothiazocine?
The InChIKey is BZWWOIUAWHQSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NS/c1-2-8-17(9-3-1)14-22-15-18-10-4-5-11-19(18)16-23-21-13-7-6-12-20(21)22/h1-13H,14-16H2.
What are the key properties of 12-benzyl-6,11-dihydrobenzo[c][1,6]benzothiazocine?
12-benzyl-6,11-dihydrobenzo[c][1,6]benzothiazocine has a molecular weight of 317.46 g/mol, XLogP of 5.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-benzyl-6,11-dihydrobenzo[c][1,6]benzothiazocine is sourced from PubChem (CID 165352100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).