2-benzyl-4,4-diethyl-2,3-dihydro-1,3-benzothiazine;hydrochloride

C19H24ClNS — CID 3046341

IUPAC2-benzyl-4,4-diethyl-2,3-dihydro-1,3-benzothiazine;hydrochloride
SMILESCCC1(CC)NC(Cc2ccccc2)Sc2ccccc21.Cl
InChIInChI=1S/C19H23NS.ClH/c1-3-19(4-2)16-12-8-9-13-17(16)21-18(20-19)14-15-10-6-5-7-11-15;/h5-13,18,20H,3-4,14H2,1-2H3;1H
InChIKeyFGPHJTSGJZAZQQ-UHFFFAOYSA-N
MW333.93 g/mol
LogP5.39
Rot. Bonds4

About 2-benzyl-4,4-diethyl-2,3-dihydro-1,3-benzothiazine;hydrochloride

2-benzyl-4,4-diethyl-2,3-dihydro-1,3-benzothiazine;hydrochloride (PubChem CID 3046341) has the molecular formula C19H24ClNS and a molecular weight of 333.93 g/mol. Its IUPAC name is 2-benzyl-4,4-diethyl-2,3-dihydro-1,3-benzothiazine;hydrochloride.

Molecular Properties

Compound Name2-benzyl-4,4-diethyl-2,3-dihydro-1,3-benzothiazine;hydrochloride
PubChem CID3046341
Molecular FormulaC19H24ClNS
Molecular Weight333.93 g/mol
Exact Mass333.13
IUPAC Name2-benzyl-4,4-diethyl-2,3-dihydro-1,3-benzothiazine;hydrochloride
SMILESCCC1(CC)NC(Cc2ccccc2)Sc2ccccc21.Cl
InChIInChI=1S/C19H23NS.ClH/c1-3-19(4-2)16-12-8-9-13-17(16)21-18(20-19)14-15-10-6-5-7-11-15;/h5-13,18,20H,3-4,14H2,1-2H3;1H
InChIKeyFGPHJTSGJZAZQQ-UHFFFAOYSA-N
XLogP5.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.93
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4,4-diethyl-2,3-dihydro-1,3-benzothiazine;hydrochloride?
The IUPAC name of 2-benzyl-4,4-diethyl-2,3-dihydro-1,3-benzothiazine;hydrochloride (CID 3046341) is 2-benzyl-4,4-diethyl-2,3-dihydro-1,3-benzothiazine;hydrochloride.
What is the SMILES notation for 2-benzyl-4,4-diethyl-2,3-dihydro-1,3-benzothiazine;hydrochloride?
The canonical SMILES for 2-benzyl-4,4-diethyl-2,3-dihydro-1,3-benzothiazine;hydrochloride is CCC1(CC)NC(Cc2ccccc2)Sc2ccccc21.Cl.
What is the InChIKey of 2-benzyl-4,4-diethyl-2,3-dihydro-1,3-benzothiazine;hydrochloride?
The InChIKey is FGPHJTSGJZAZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NS.ClH/c1-3-19(4-2)16-12-8-9-13-17(16)21-18(20-19)14-15-10-6-5-7-11-15;/h5-13,18,20H,3-4,14H2,1-2H3;1H.
What are the key properties of 2-benzyl-4,4-diethyl-2,3-dihydro-1,3-benzothiazine;hydrochloride?
2-benzyl-4,4-diethyl-2,3-dihydro-1,3-benzothiazine;hydrochloride has a molecular weight of 333.93 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4,4-diethyl-2,3-dihydro-1,3-benzothiazine;hydrochloride is sourced from PubChem (CID 3046341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).