2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one;hydrochloride

C15H19Cl2N3O2S — CID 119631476

IUPAC2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one;hydrochloride
SMILESCl.NCC1CCCN1C(=O)CC1Sc2ccc(Cl)cc2NC1=O
InChIInChI=1S/C15H18ClN3O2S.ClH/c16-9-3-4-12-11(6-9)18-15(21)13(22-12)7-14(20)19-5-1-2-10(19)8-17;/h3-4,6,10,13H,1-2,5,7-8,17H2,(H,18,21);1H
InChIKeyIOMVXPFZNQENFK-UHFFFAOYSA-N
MW376.31 g/mol
LogP2.51
Rot. Bonds3

About 2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one;hydrochloride

2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one;hydrochloride (PubChem CID 119631476) has the molecular formula C15H19Cl2N3O2S and a molecular weight of 376.31 g/mol. Its IUPAC name is 2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one;hydrochloride.

Molecular Properties

Compound Name2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one;hydrochloride
PubChem CID119631476
Molecular FormulaC15H19Cl2N3O2S
Molecular Weight376.31 g/mol
Exact Mass375.06
IUPAC Name2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one;hydrochloride
SMILESCl.NCC1CCCN1C(=O)CC1Sc2ccc(Cl)cc2NC1=O
InChIInChI=1S/C15H18ClN3O2S.ClH/c16-9-3-4-12-11(6-9)18-15(21)13(22-12)7-14(20)19-5-1-2-10(19)8-17;/h3-4,6,10,13H,1-2,5,7-8,17H2,(H,18,21);1H
InChIKeyIOMVXPFZNQENFK-UHFFFAOYSA-N
XLogP2.51
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.31
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one;hydrochloride?
The IUPAC name of 2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one;hydrochloride (CID 119631476) is 2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one;hydrochloride.
What is the SMILES notation for 2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one;hydrochloride?
The canonical SMILES for 2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one;hydrochloride is Cl.NCC1CCCN1C(=O)CC1Sc2ccc(Cl)cc2NC1=O.
What is the InChIKey of 2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one;hydrochloride?
The InChIKey is IOMVXPFZNQENFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2S.ClH/c16-9-3-4-12-11(6-9)18-15(21)13(22-12)7-14(20)19-5-1-2-10(19)8-17;/h3-4,6,10,13H,1-2,5,7-8,17H2,(H,18,21);1H.
What are the key properties of 2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one;hydrochloride?
2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one;hydrochloride has a molecular weight of 376.31 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one;hydrochloride is sourced from PubChem (CID 119631476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).