2-[6-(benzylamino)-3-pyridinyl]-1,3-benzothiazin-4-one

C20H15N3OS — CID 59750226

IUPAC2-[6-(benzylamino)-3-pyridinyl]-1,3-benzothiazin-4-one
SMILESO=c1nc(-c2ccc(NCc3ccccc3)nc2)sc2ccccc12
InChIInChI=1S/C20H15N3OS/c24-19-16-8-4-5-9-17(16)25-20(23-19)15-10-11-18(22-13-15)21-12-14-6-2-1-3-7-14/h1-11,13H,12H2,(H,21,22)
InChIKeySIBWBDBTHGCRLT-UHFFFAOYSA-N
MW345.43 g/mol
LogP4.33
Rot. Bonds4

About 2-[6-(benzylamino)-3-pyridinyl]-1,3-benzothiazin-4-one

2-[6-(benzylamino)-3-pyridinyl]-1,3-benzothiazin-4-one (PubChem CID 59750226) has the molecular formula C20H15N3OS and a molecular weight of 345.43 g/mol. Its IUPAC name is 2-[6-(benzylamino)-3-pyridinyl]-1,3-benzothiazin-4-one.

Molecular Properties

Compound Name2-[6-(benzylamino)-3-pyridinyl]-1,3-benzothiazin-4-one
PubChem CID59750226
Molecular FormulaC20H15N3OS
Molecular Weight345.43 g/mol
Exact Mass345.09
IUPAC Name2-[6-(benzylamino)-3-pyridinyl]-1,3-benzothiazin-4-one
SMILESO=c1nc(-c2ccc(NCc3ccccc3)nc2)sc2ccccc12
InChIInChI=1S/C20H15N3OS/c24-19-16-8-4-5-9-17(16)25-20(23-19)15-10-11-18(22-13-15)21-12-14-6-2-1-3-7-14/h1-11,13H,12H2,(H,21,22)
InChIKeySIBWBDBTHGCRLT-UHFFFAOYSA-N
XLogP4.33
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(benzylamino)-3-pyridinyl]-1,3-benzothiazin-4-one?
The IUPAC name of 2-[6-(benzylamino)-3-pyridinyl]-1,3-benzothiazin-4-one (CID 59750226) is 2-[6-(benzylamino)-3-pyridinyl]-1,3-benzothiazin-4-one.
What is the SMILES notation for 2-[6-(benzylamino)-3-pyridinyl]-1,3-benzothiazin-4-one?
The canonical SMILES for 2-[6-(benzylamino)-3-pyridinyl]-1,3-benzothiazin-4-one is O=c1nc(-c2ccc(NCc3ccccc3)nc2)sc2ccccc12.
What is the InChIKey of 2-[6-(benzylamino)-3-pyridinyl]-1,3-benzothiazin-4-one?
The InChIKey is SIBWBDBTHGCRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3OS/c24-19-16-8-4-5-9-17(16)25-20(23-19)15-10-11-18(22-13-15)21-12-14-6-2-1-3-7-14/h1-11,13H,12H2,(H,21,22).
What are the key properties of 2-[6-(benzylamino)-3-pyridinyl]-1,3-benzothiazin-4-one?
2-[6-(benzylamino)-3-pyridinyl]-1,3-benzothiazin-4-one has a molecular weight of 345.43 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(benzylamino)-3-pyridinyl]-1,3-benzothiazin-4-one is sourced from PubChem (CID 59750226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).