2-methyl-7-(pyrrolidin-3-ylmethyl)-4H-1,4-benzothiazin-3-one

C14H18N2OS — CID 116994534

IUPAC2-methyl-7-(pyrrolidin-3-ylmethyl)-4H-1,4-benzothiazin-3-one
SMILESCC1Sc2cc(CC3CCNC3)ccc2NC1=O
InChIInChI=1S/C14H18N2OS/c1-9-14(17)16-12-3-2-10(7-13(12)18-9)6-11-4-5-15-8-11/h2-3,7,9,11,15H,4-6,8H2,1H3,(H,16,17)
InChIKeyNZXYJUINECIPJR-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.27
Rot. Bonds2

About 2-methyl-7-(pyrrolidin-3-ylmethyl)-4H-1,4-benzothiazin-3-one

2-methyl-7-(pyrrolidin-3-ylmethyl)-4H-1,4-benzothiazin-3-one (PubChem CID 116994534) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 2-methyl-7-(pyrrolidin-3-ylmethyl)-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-methyl-7-(pyrrolidin-3-ylmethyl)-4H-1,4-benzothiazin-3-one
PubChem CID116994534
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name2-methyl-7-(pyrrolidin-3-ylmethyl)-4H-1,4-benzothiazin-3-one
SMILESCC1Sc2cc(CC3CCNC3)ccc2NC1=O
InChIInChI=1S/C14H18N2OS/c1-9-14(17)16-12-3-2-10(7-13(12)18-9)6-11-4-5-15-8-11/h2-3,7,9,11,15H,4-6,8H2,1H3,(H,16,17)
InChIKeyNZXYJUINECIPJR-UHFFFAOYSA-N
XLogP2.27
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-(pyrrolidin-3-ylmethyl)-4H-1,4-benzothiazin-3-one?
The IUPAC name of 2-methyl-7-(pyrrolidin-3-ylmethyl)-4H-1,4-benzothiazin-3-one (CID 116994534) is 2-methyl-7-(pyrrolidin-3-ylmethyl)-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-methyl-7-(pyrrolidin-3-ylmethyl)-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 2-methyl-7-(pyrrolidin-3-ylmethyl)-4H-1,4-benzothiazin-3-one is CC1Sc2cc(CC3CCNC3)ccc2NC1=O.
What is the InChIKey of 2-methyl-7-(pyrrolidin-3-ylmethyl)-4H-1,4-benzothiazin-3-one?
The InChIKey is NZXYJUINECIPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-9-14(17)16-12-3-2-10(7-13(12)18-9)6-11-4-5-15-8-11/h2-3,7,9,11,15H,4-6,8H2,1H3,(H,16,17).
What are the key properties of 2-methyl-7-(pyrrolidin-3-ylmethyl)-4H-1,4-benzothiazin-3-one?
2-methyl-7-(pyrrolidin-3-ylmethyl)-4H-1,4-benzothiazin-3-one has a molecular weight of 262.38 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-(pyrrolidin-3-ylmethyl)-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 116994534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).