N-(1,3-benzodioxol-5-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine

C15H13N3O2S — CID 142573841

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine
SMILESc1ccc2c(c1)N/C(=N/Cc1ccc3c(c1)OCO3)NS2
InChIInChI=1S/C15H13N3O2S/c1-2-4-14-11(3-1)17-15(18-21-14)16-8-10-5-6-12-13(7-10)20-9-19-12/h1-7H,8-9H2,(H2,16,17,18)
InChIKeyKCSDVQMYNHEVMM-UHFFFAOYSA-N
MW299.35 g/mol
LogP2.99
Rot. Bonds2

About N-(1,3-benzodioxol-5-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine

N-(1,3-benzodioxol-5-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine (PubChem CID 142573841) has the molecular formula C15H13N3O2S and a molecular weight of 299.35 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine
PubChem CID142573841
Molecular FormulaC15H13N3O2S
Molecular Weight299.35 g/mol
Exact Mass299.07
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine
SMILESc1ccc2c(c1)N/C(=N/Cc1ccc3c(c1)OCO3)NS2
InChIInChI=1S/C15H13N3O2S/c1-2-4-14-11(3-1)17-15(18-21-14)16-8-10-5-6-12-13(7-10)20-9-19-12/h1-7H,8-9H2,(H2,16,17,18)
InChIKeyKCSDVQMYNHEVMM-UHFFFAOYSA-N
XLogP2.99
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(nitrosomethyl)-1,3-benzodioxole
CID 54405067
N-(1,3-benzodioxol-5-ylmethyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819669
N-(1,3-benzodioxol-5-ylmethyl)-5-(1-benzofuran-2-yl)-3,4-dihydro-1,3,4-thiadiazin-2-imine
CID 135770880
2-(1,3-benzodioxol-5-ylmethylimino)-3-chloronaphthalene-1,4-dione
CID 7309637
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2126042
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2126041
1,3-benzodioxol-5-ylmethyl(trifluoro)boranuide
CID 138967378
N-(1,3-benzodioxol-5-ylmethyl)-5-(1H-indol-3-yl)-3,4-dihydro-1,3,4-thiadiazin-2-imine
CID 135574714
N'-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpropanimidamide
CID 55160343
2-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-1,3-dihydroquinazolin-4-one
CID 2920345
(5S)-3-(1,3-benzodioxol-5-ylmethylimino)-5-phenylcyclohexan-1-one
CID 6935787
5-pent-2-ynyl-1,3-benzodioxole
CID 175908044

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine (CID 142573841) is N-(1,3-benzodioxol-5-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine is c1ccc2c(c1)N/C(=N/Cc1ccc3c(c1)OCO3)NS2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine?
The InChIKey is KCSDVQMYNHEVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-2-4-14-11(3-1)17-15(18-21-14)16-8-10-5-6-12-13(7-10)20-9-19-12/h1-7H,8-9H2,(H2,16,17,18).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine?
N-(1,3-benzodioxol-5-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine has a molecular weight of 299.35 g/mol, XLogP of 2.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 142573841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).