2-(5-chloro-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)-N-methylethanamine

C12H17ClN2S — CID 84636384

IUPAC2-(5-chloro-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)-N-methylethanamine
SMILESCNCCC1Sc2cccc(Cl)c2NC1C
InChIInChI=1S/C12H17ClN2S/c1-8-10(6-7-14-2)16-11-5-3-4-9(13)12(11)15-8/h3-5,8,10,14-15H,6-7H2,1-2H3
InChIKeyPMZOMSNOMSIYDV-UHFFFAOYSA-N
MW256.80 g/mol
LogP3.22
Rot. Bonds3

About 2-(5-chloro-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)-N-methylethanamine

2-(5-chloro-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)-N-methylethanamine (PubChem CID 84636384) has the molecular formula C12H17ClN2S and a molecular weight of 256.80 g/mol. Its IUPAC name is 2-(5-chloro-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(5-chloro-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)-N-methylethanamine
PubChem CID84636384
Molecular FormulaC12H17ClN2S
Molecular Weight256.80 g/mol
Exact Mass256.08
IUPAC Name2-(5-chloro-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)-N-methylethanamine
SMILESCNCCC1Sc2cccc(Cl)c2NC1C
InChIInChI=1S/C12H17ClN2S/c1-8-10(6-7-14-2)16-11-5-3-4-9(13)12(11)15-8/h3-5,8,10,14-15H,6-7H2,1-2H3
InChIKeyPMZOMSNOMSIYDV-UHFFFAOYSA-N
XLogP3.22
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.80
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)-N-methylethanamine?
The IUPAC name of 2-(5-chloro-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)-N-methylethanamine (CID 84636384) is 2-(5-chloro-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)-N-methylethanamine.
What is the SMILES notation for 2-(5-chloro-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)-N-methylethanamine?
The canonical SMILES for 2-(5-chloro-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)-N-methylethanamine is CNCCC1Sc2cccc(Cl)c2NC1C.
What is the InChIKey of 2-(5-chloro-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)-N-methylethanamine?
The InChIKey is PMZOMSNOMSIYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2S/c1-8-10(6-7-14-2)16-11-5-3-4-9(13)12(11)15-8/h3-5,8,10,14-15H,6-7H2,1-2H3.
What are the key properties of 2-(5-chloro-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)-N-methylethanamine?
2-(5-chloro-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)-N-methylethanamine has a molecular weight of 256.80 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)-N-methylethanamine is sourced from PubChem (CID 84636384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).