N-(1,3-benzodioxol-5-ylmethyl)-5-(1-benzofuran-2-yl)-3,4-dihydro-1,3,4-thiadiazin-2-imine

C19H15N3O3S — CID 135770880

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-(1-benzofuran-2-yl)-3,4-dihydro-1,3,4-thiadiazin-2-imine
SMILESC1=C(c2cc3ccccc3o2)NN/C(=N/Cc2ccc3c(c2)OCO3)S1
InChIInChI=1S/C19H15N3O3S/c1-2-4-15-13(3-1)8-17(25-15)14-10-26-19(22-21-14)20-9-12-5-6-16-18(7-12)24-11-23-16/h1-8,10,21H,9,11H2,(H,20,22)
InChIKeyLQEKWCJNYCLGAS-UHFFFAOYSA-N
MW365.41 g/mol
LogP3.86
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-5-(1-benzofuran-2-yl)-3,4-dihydro-1,3,4-thiadiazin-2-imine

N-(1,3-benzodioxol-5-ylmethyl)-5-(1-benzofuran-2-yl)-3,4-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135770880) has the molecular formula C19H15N3O3S and a molecular weight of 365.41 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-(1-benzofuran-2-yl)-3,4-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-(1-benzofuran-2-yl)-3,4-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135770880
Molecular FormulaC19H15N3O3S
Molecular Weight365.41 g/mol
Exact Mass365.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-(1-benzofuran-2-yl)-3,4-dihydro-1,3,4-thiadiazin-2-imine
SMILESC1=C(c2cc3ccccc3o2)NN/C(=N/Cc2ccc3c(c2)OCO3)S1
InChIInChI=1S/C19H15N3O3S/c1-2-4-15-13(3-1)8-17(25-15)14-10-26-19(22-21-14)20-9-12-5-6-16-18(7-12)24-11-23-16/h1-8,10,21H,9,11H2,(H,20,22)
InChIKeyLQEKWCJNYCLGAS-UHFFFAOYSA-N
XLogP3.86
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-oxochromene-3-carboxamide
CID 775794
3-(1,3-benzodioxol-5-yl)-N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]propanamide
CID 41255563
N-(1,3-benzodioxol-5-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine
CID 142573841
N-(1,3-benzodioxol-5-ylmethyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819669
5-(nitrosomethyl)-1,3-benzodioxole
CID 54405067
2-(1,3-benzodioxol-5-ylmethylamino)-1-(1-benzofuran-2-yl)ethanone
CID 110824311
(5S)-3-(1,3-benzodioxol-5-ylmethylimino)-5-phenylcyclohexan-1-one
CID 6935787
6-(1-benzofuran-2-yl)-1,3-benzodioxole-5-carboxamide
CID 56708499
(5R)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-(1-benzofuran-2-yl)-5-methylimidazolidine-2,4-dione
CID 30735083
(5S)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-(1-benzofuran-2-yl)-5-methylimidazolidine-2,4-dione
CID 30735078
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135710792

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(1-benzofuran-2-yl)-3,4-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(1-benzofuran-2-yl)-3,4-dihydro-1,3,4-thiadiazin-2-imine (CID 135770880) is N-(1,3-benzodioxol-5-ylmethyl)-5-(1-benzofuran-2-yl)-3,4-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-(1-benzofuran-2-yl)-3,4-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-(1-benzofuran-2-yl)-3,4-dihydro-1,3,4-thiadiazin-2-imine is C1=C(c2cc3ccccc3o2)NN/C(=N/Cc2ccc3c(c2)OCO3)S1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-(1-benzofuran-2-yl)-3,4-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is LQEKWCJNYCLGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3S/c1-2-4-15-13(3-1)8-17(25-15)14-10-26-19(22-21-14)20-9-12-5-6-16-18(7-12)24-11-23-16/h1-8,10,21H,9,11H2,(H,20,22).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-(1-benzofuran-2-yl)-3,4-dihydro-1,3,4-thiadiazin-2-imine?
N-(1,3-benzodioxol-5-ylmethyl)-5-(1-benzofuran-2-yl)-3,4-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 365.41 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-(1-benzofuran-2-yl)-3,4-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135770880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).