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

C18H14FN3O2S — CID 6903181

IUPAC(E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-(2-fluorophenyl)-N-methyl-1,3-thiazol-2-imine
SMILESC/N=c1\scc(-c2ccccc2F)n1/N=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C18H14FN3O2S/c1-20-18-22(15(10-25-18)13-4-2-3-5-14(13)19)21-9-12-6-7-16-17(8-12)24-11-23-16/h2-10H,11H2,1H3/b20-18-,21-9+
InChIKeyLTLRUHHMNOBOBN-DPELKRARSA-N
MW355.39 g/mol
LogP3.50
Rot. Bonds3

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

(E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-(2-fluorophenyl)-N-methyl-1,3-thiazol-2-imine (PubChem CID 6903181) has the molecular formula C18H14FN3O2S and a molecular weight of 355.39 g/mol. Its IUPAC name is (E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-(2-fluorophenyl)-N-methyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name(E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-(2-fluorophenyl)-N-methyl-1,3-thiazol-2-imine
PubChem CID6903181
Molecular FormulaC18H14FN3O2S
Molecular Weight355.39 g/mol
Exact Mass355.08
IUPAC Name(E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-(2-fluorophenyl)-N-methyl-1,3-thiazol-2-imine
SMILESC/N=c1\scc(-c2ccccc2F)n1/N=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C18H14FN3O2S/c1-20-18-22(15(10-25-18)13-4-2-3-5-14(13)19)21-9-12-6-7-16-17(8-12)24-11-23-16/h2-10H,11H2,1H3/b20-18-,21-9+
InChIKeyLTLRUHHMNOBOBN-DPELKRARSA-N
XLogP3.50
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.50
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]-4-(2-fluorophenyl)-N-methyl-1,3-thiazol-2-imine?
The IUPAC name of (E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-(2-fluorophenyl)-N-methyl-1,3-thiazol-2-imine (CID 6903181) is (E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-(2-fluorophenyl)-N-methyl-1,3-thiazol-2-imine.
What is the SMILES notation for (E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-(2-fluorophenyl)-N-methyl-1,3-thiazol-2-imine?
The canonical SMILES for (E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-(2-fluorophenyl)-N-methyl-1,3-thiazol-2-imine is C/N=c1\scc(-c2ccccc2F)n1/N=C/c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-(2-fluorophenyl)-N-methyl-1,3-thiazol-2-imine?
The InChIKey is LTLRUHHMNOBOBN-DPELKRARSA-N. The full InChI is InChI=1S/C18H14FN3O2S/c1-20-18-22(15(10-25-18)13-4-2-3-5-14(13)19)21-9-12-6-7-16-17(8-12)24-11-23-16/h2-10H,11H2,1H3/b20-18-,21-9+.
What are the key properties of (E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-(2-fluorophenyl)-N-methyl-1,3-thiazol-2-imine?
(E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-(2-fluorophenyl)-N-methyl-1,3-thiazol-2-imine has a molecular weight of 355.39 g/mol, XLogP of 3.50, 3 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]-4-(2-fluorophenyl)-N-methyl-1,3-thiazol-2-imine is sourced from PubChem (CID 6903181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).