(E)-3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-N-ethyl-4-methyl-1,3-thiazol-2-imine

C15H17N3O2S — CID 6904272

IUPAC(E)-3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-N-ethyl-4-methyl-1,3-thiazol-2-imine
SMILESCC/N=c1\scc(C)n1/N=C/c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H17N3O2S/c1-3-16-15-18(11(2)10-21-15)17-9-12-4-5-13-14(8-12)20-7-6-19-13/h4-5,8-10H,3,6-7H2,1-2H3/b16-15-,17-9+
InChIKeyGQLYAQBRZJJQSS-BULSJCKZSA-N
MW303.39 g/mol
LogP2.43
Rot. Bonds3

About (E)-3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-N-ethyl-4-methyl-1,3-thiazol-2-imine

(E)-3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-N-ethyl-4-methyl-1,3-thiazol-2-imine (PubChem CID 6904272) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is (E)-3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-N-ethyl-4-methyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name(E)-3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-N-ethyl-4-methyl-1,3-thiazol-2-imine
PubChem CID6904272
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name(E)-3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-N-ethyl-4-methyl-1,3-thiazol-2-imine
SMILESCC/N=c1\scc(C)n1/N=C/c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H17N3O2S/c1-3-16-15-18(11(2)10-21-15)17-9-12-4-5-13-14(8-12)20-7-6-19-13/h4-5,8-10H,3,6-7H2,1-2H3/b16-15-,17-9+
InChIKeyGQLYAQBRZJJQSS-BULSJCKZSA-N
XLogP2.43
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.43
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)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-N-ethyl-4-methyl-1,3-thiazol-2-imine?
The IUPAC name of (E)-3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-N-ethyl-4-methyl-1,3-thiazol-2-imine (CID 6904272) is (E)-3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-N-ethyl-4-methyl-1,3-thiazol-2-imine.
What is the SMILES notation for (E)-3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-N-ethyl-4-methyl-1,3-thiazol-2-imine?
The canonical SMILES for (E)-3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-N-ethyl-4-methyl-1,3-thiazol-2-imine is CC/N=c1\scc(C)n1/N=C/c1ccc2c(c1)OCCO2.
What is the InChIKey of (E)-3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-N-ethyl-4-methyl-1,3-thiazol-2-imine?
The InChIKey is GQLYAQBRZJJQSS-BULSJCKZSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-3-16-15-18(11(2)10-21-15)17-9-12-4-5-13-14(8-12)20-7-6-19-13/h4-5,8-10H,3,6-7H2,1-2H3/b16-15-,17-9+.
What are the key properties of (E)-3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-N-ethyl-4-methyl-1,3-thiazol-2-imine?
(E)-3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-N-ethyl-4-methyl-1,3-thiazol-2-imine has a molecular weight of 303.39 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-N-ethyl-4-methyl-1,3-thiazol-2-imine is sourced from PubChem (CID 6904272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).