(Z)-N-(1,3-benzothiazol-2-ylmethoxy)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine

C16H11N3O5S — CID 7670555

IUPAC(Z)-N-(1,3-benzothiazol-2-ylmethoxy)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
SMILESO=[N+]([O-])c1cc2c(cc1/C=N\OCc1nc3ccccc3s1)OCO2
InChIInChI=1S/C16H11N3O5S/c20-19(21)12-6-14-13(22-9-23-14)5-10(12)7-17-24-8-16-18-11-3-1-2-4-15(11)25-16/h1-7H,8-9H2/b17-7-
InChIKeyBHDYXKMUPVDAAY-IDUWFGFVSA-N
MW357.35 g/mol
LogP3.48
Rot. Bonds5

About (Z)-N-(1,3-benzothiazol-2-ylmethoxy)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine

(Z)-N-(1,3-benzothiazol-2-ylmethoxy)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine (PubChem CID 7670555) has the molecular formula C16H11N3O5S and a molecular weight of 357.35 g/mol. Its IUPAC name is (Z)-N-(1,3-benzothiazol-2-ylmethoxy)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine.

Molecular Properties

Compound Name(Z)-N-(1,3-benzothiazol-2-ylmethoxy)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
PubChem CID7670555
Molecular FormulaC16H11N3O5S
Molecular Weight357.35 g/mol
Exact Mass357.04
IUPAC Name(Z)-N-(1,3-benzothiazol-2-ylmethoxy)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
SMILESO=[N+]([O-])c1cc2c(cc1/C=N\OCc1nc3ccccc3s1)OCO2
InChIInChI=1S/C16H11N3O5S/c20-19(21)12-6-14-13(22-9-23-14)5-10(12)7-17-24-8-16-18-11-3-1-2-4-15(11)25-16/h1-7H,8-9H2/b17-7-
InChIKeyBHDYXKMUPVDAAY-IDUWFGFVSA-N
XLogP3.48
TPSA96.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-1,3-benzothiazole
CID 71885513
N-(2-fluorophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
CID 825715
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-benzimidazol-2-amine
CID 5167664
2-[2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinoline
CID 2953977
1-(2-methoxyphenyl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]methanamine
CID 29147903
2-[(4-methyl-2-nitrophenoxy)methyl]-1,3-benzothiazole
CID 8560374
2-[2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]benzo[e][1,3]benzothiazole
CID 4848954
2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]isoindole-1,3-dione
CID 759274
N-[3-(1,3-benzoxazol-2-yl)phenyl]-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
CID 1079474
1-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-3-phenylthiourea
CID 6175262
(Z)-1-(6-nitro-1,3-benzodioxol-5-yl)-N-(1,2,4-triazol-4-yl)methanimine
CID 5393185
N-(2-naphthalen-1-yl-1,3-benzoxazol-6-yl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
CID 3341531

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(1,3-benzothiazol-2-ylmethoxy)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine?
The IUPAC name of (Z)-N-(1,3-benzothiazol-2-ylmethoxy)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine (CID 7670555) is (Z)-N-(1,3-benzothiazol-2-ylmethoxy)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine.
What is the SMILES notation for (Z)-N-(1,3-benzothiazol-2-ylmethoxy)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine?
The canonical SMILES for (Z)-N-(1,3-benzothiazol-2-ylmethoxy)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine is O=[N+]([O-])c1cc2c(cc1/C=N\OCc1nc3ccccc3s1)OCO2.
What is the InChIKey of (Z)-N-(1,3-benzothiazol-2-ylmethoxy)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine?
The InChIKey is BHDYXKMUPVDAAY-IDUWFGFVSA-N. The full InChI is InChI=1S/C16H11N3O5S/c20-19(21)12-6-14-13(22-9-23-14)5-10(12)7-17-24-8-16-18-11-3-1-2-4-15(11)25-16/h1-7H,8-9H2/b17-7-.
What are the key properties of (Z)-N-(1,3-benzothiazol-2-ylmethoxy)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine?
(Z)-N-(1,3-benzothiazol-2-ylmethoxy)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine has a molecular weight of 357.35 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(1,3-benzothiazol-2-ylmethoxy)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine is sourced from PubChem (CID 7670555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).