N-(pyridin-3-ylmethyl)-1,4-dihydro-3,1-benzothiazin-2-imine

C14H13N3S — CID 135439654

IUPACN-(pyridin-3-ylmethyl)-1,4-dihydro-3,1-benzothiazin-2-imine
SMILESc1cncc(C/N=C2/Nc3ccccc3CS2)c1
InChIInChI=1S/C14H13N3S/c1-2-6-13-12(5-1)10-18-14(17-13)16-9-11-4-3-7-15-8-11/h1-8H,9-10H2,(H,16,17)
InChIKeyHDIOKFQLUKIROG-UHFFFAOYSA-N
MW255.35 g/mol
LogP3.30
Rot. Bonds2

About N-(pyridin-3-ylmethyl)-1,4-dihydro-3,1-benzothiazin-2-imine

N-(pyridin-3-ylmethyl)-1,4-dihydro-3,1-benzothiazin-2-imine (PubChem CID 135439654) has the molecular formula C14H13N3S and a molecular weight of 255.35 g/mol. Its IUPAC name is N-(pyridin-3-ylmethyl)-1,4-dihydro-3,1-benzothiazin-2-imine.

Molecular Properties

Compound NameN-(pyridin-3-ylmethyl)-1,4-dihydro-3,1-benzothiazin-2-imine
PubChem CID135439654
Molecular FormulaC14H13N3S
Molecular Weight255.35 g/mol
Exact Mass255.08
IUPAC NameN-(pyridin-3-ylmethyl)-1,4-dihydro-3,1-benzothiazin-2-imine
SMILESc1cncc(C/N=C2/Nc3ccccc3CS2)c1
InChIInChI=1S/C14H13N3S/c1-2-6-13-12(5-1)10-18-14(17-13)16-9-11-4-3-7-15-8-11/h1-8H,9-10H2,(H,16,17)
InChIKeyHDIOKFQLUKIROG-UHFFFAOYSA-N
XLogP3.30
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-(pyridin-3-ylmethyl)-1,4-dihydro-3,1-benzothiazin-2-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(pyridin-3-ylmethyl)-1,4-dihydro-3,1-benzothiazin-2-imine?
The IUPAC name of N-(pyridin-3-ylmethyl)-1,4-dihydro-3,1-benzothiazin-2-imine (CID 135439654) is N-(pyridin-3-ylmethyl)-1,4-dihydro-3,1-benzothiazin-2-imine.
What is the SMILES notation for N-(pyridin-3-ylmethyl)-1,4-dihydro-3,1-benzothiazin-2-imine?
The canonical SMILES for N-(pyridin-3-ylmethyl)-1,4-dihydro-3,1-benzothiazin-2-imine is c1cncc(C/N=C2/Nc3ccccc3CS2)c1.
What is the InChIKey of N-(pyridin-3-ylmethyl)-1,4-dihydro-3,1-benzothiazin-2-imine?
The InChIKey is HDIOKFQLUKIROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3S/c1-2-6-13-12(5-1)10-18-14(17-13)16-9-11-4-3-7-15-8-11/h1-8H,9-10H2,(H,16,17).
What are the key properties of N-(pyridin-3-ylmethyl)-1,4-dihydro-3,1-benzothiazin-2-imine?
N-(pyridin-3-ylmethyl)-1,4-dihydro-3,1-benzothiazin-2-imine has a molecular weight of 255.35 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-3-ylmethyl)-1,4-dihydro-3,1-benzothiazin-2-imine is sourced from PubChem (CID 135439654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).