(E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N,4-dimethyl-1,3-thiazol-2-imine

C13H13N3O2S — CID 6903606

IUPAC(E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N,4-dimethyl-1,3-thiazol-2-imine
SMILESC/N=c1\scc(C)n1/N=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C13H13N3O2S/c1-9-7-19-13(14-2)16(9)15-6-10-3-4-11-12(5-10)18-8-17-11/h3-7H,8H2,1-2H3/b14-13-,15-6+
InChIKeyYOZPQVTVHKUPCG-BWJHVJOTSA-N
MW275.33 g/mol
LogP2.00
Rot. Bonds2

About (E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N,4-dimethyl-1,3-thiazol-2-imine

(E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N,4-dimethyl-1,3-thiazol-2-imine (PubChem CID 6903606) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is (E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N,4-dimethyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name(E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N,4-dimethyl-1,3-thiazol-2-imine
PubChem CID6903606
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name(E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N,4-dimethyl-1,3-thiazol-2-imine
SMILESC/N=c1\scc(C)n1/N=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C13H13N3O2S/c1-9-7-19-13(14-2)16(9)15-6-10-3-4-11-12(5-10)18-8-17-11/h3-7H,8H2,1-2H3/b14-13-,15-6+
InChIKeyYOZPQVTVHKUPCG-BWJHVJOTSA-N
XLogP2.00
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N,4-dimethyl-1,3-thiazol-2-imine?
The IUPAC name of (E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N,4-dimethyl-1,3-thiazol-2-imine (CID 6903606) is (E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N,4-dimethyl-1,3-thiazol-2-imine.
What is the SMILES notation for (E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N,4-dimethyl-1,3-thiazol-2-imine?
The canonical SMILES for (E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N,4-dimethyl-1,3-thiazol-2-imine is C/N=c1\scc(C)n1/N=C/c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N,4-dimethyl-1,3-thiazol-2-imine?
The InChIKey is YOZPQVTVHKUPCG-BWJHVJOTSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-9-7-19-13(14-2)16(9)15-6-10-3-4-11-12(5-10)18-8-17-11/h3-7H,8H2,1-2H3/b14-13-,15-6+.
What are the key properties of (E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N,4-dimethyl-1,3-thiazol-2-imine?
(E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N,4-dimethyl-1,3-thiazol-2-imine has a molecular weight of 275.33 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N,4-dimethyl-1,3-thiazol-2-imine is sourced from PubChem (CID 6903606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).