2-pyrrolidin-1-yl-2H-1,3-benzothiazine

C12H14N2S — CID 135056585

IUPAC2-pyrrolidin-1-yl-2H-1,3-benzothiazine
SMILESC1=NC(N2CCCC2)Sc2ccccc21
InChIInChI=1S/C12H14N2S/c1-2-6-11-10(5-1)9-13-12(15-11)14-7-3-4-8-14/h1-2,5-6,9,12H,3-4,7-8H2
InChIKeyNOPVMMBOKVXDQU-UHFFFAOYSA-N
MW218.33 g/mol
LogP2.59
Rot. Bonds1

About 2-pyrrolidin-1-yl-2H-1,3-benzothiazine

2-pyrrolidin-1-yl-2H-1,3-benzothiazine (PubChem CID 135056585) has the molecular formula C12H14N2S and a molecular weight of 218.33 g/mol. Its IUPAC name is 2-pyrrolidin-1-yl-2H-1,3-benzothiazine.

Molecular Properties

Compound Name2-pyrrolidin-1-yl-2H-1,3-benzothiazine
PubChem CID135056585
Molecular FormulaC12H14N2S
Molecular Weight218.33 g/mol
Exact Mass218.09
IUPAC Name2-pyrrolidin-1-yl-2H-1,3-benzothiazine
SMILESC1=NC(N2CCCC2)Sc2ccccc21
InChIInChI=1S/C12H14N2S/c1-2-6-11-10(5-1)9-13-12(15-11)14-7-3-4-8-14/h1-2,5-6,9,12H,3-4,7-8H2
InChIKeyNOPVMMBOKVXDQU-UHFFFAOYSA-N
XLogP2.59
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.33
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-yl-2H-1,3-benzothiazine?
The IUPAC name of 2-pyrrolidin-1-yl-2H-1,3-benzothiazine (CID 135056585) is 2-pyrrolidin-1-yl-2H-1,3-benzothiazine.
What is the SMILES notation for 2-pyrrolidin-1-yl-2H-1,3-benzothiazine?
The canonical SMILES for 2-pyrrolidin-1-yl-2H-1,3-benzothiazine is C1=NC(N2CCCC2)Sc2ccccc21.
What is the InChIKey of 2-pyrrolidin-1-yl-2H-1,3-benzothiazine?
The InChIKey is NOPVMMBOKVXDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S/c1-2-6-11-10(5-1)9-13-12(15-11)14-7-3-4-8-14/h1-2,5-6,9,12H,3-4,7-8H2.
What are the key properties of 2-pyrrolidin-1-yl-2H-1,3-benzothiazine?
2-pyrrolidin-1-yl-2H-1,3-benzothiazine has a molecular weight of 218.33 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-yl-2H-1,3-benzothiazine is sourced from PubChem (CID 135056585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).