3-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-(4-fluorophenyl)-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine

C23H24FN3O2S — CID 23905208

IUPAC3-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-(4-fluorophenyl)-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine
SMILESC=C(C)C/N=c1\scc(-c2ccc(F)cc2)n1N=C(C)c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H24FN3O2S/c1-15(2)13-25-23-27(20(14-30-23)17-6-9-19(24)10-7-17)26-16(3)18-8-11-21(28-4)22(12-18)29-5/h6-12,14H,1,13H2,2-5H3/b25-23-,26-16?
InChIKeyNQUYWPARQUQMIA-DTDPTEKQSA-N
MW425.53 g/mol
LogP5.12
Rot. Bonds7

About 3-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-(4-fluorophenyl)-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine

3-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-(4-fluorophenyl)-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine (PubChem CID 23905208) has the molecular formula C23H24FN3O2S and a molecular weight of 425.53 g/mol. Its IUPAC name is 3-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-(4-fluorophenyl)-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-(4-fluorophenyl)-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine
PubChem CID23905208
Molecular FormulaC23H24FN3O2S
Molecular Weight425.53 g/mol
Exact Mass425.16
IUPAC Name3-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-(4-fluorophenyl)-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine
SMILESC=C(C)C/N=c1\scc(-c2ccc(F)cc2)n1N=C(C)c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H24FN3O2S/c1-15(2)13-25-23-27(20(14-30-23)17-6-9-19(24)10-7-17)26-16(3)18-8-11-21(28-4)22(12-18)29-5/h6-12,14H,1,13H2,2-5H3/b25-23-,26-16?
InChIKeyNQUYWPARQUQMIA-DTDPTEKQSA-N
XLogP5.12
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-(4-fluorophenyl)-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine?
The IUPAC name of 3-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-(4-fluorophenyl)-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine (CID 23905208) is 3-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-(4-fluorophenyl)-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 3-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-(4-fluorophenyl)-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine?
The canonical SMILES for 3-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-(4-fluorophenyl)-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine is C=C(C)C/N=c1\scc(-c2ccc(F)cc2)n1N=C(C)c1ccc(OC)c(OC)c1.
What is the InChIKey of 3-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-(4-fluorophenyl)-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine?
The InChIKey is NQUYWPARQUQMIA-DTDPTEKQSA-N. The full InChI is InChI=1S/C23H24FN3O2S/c1-15(2)13-25-23-27(20(14-30-23)17-6-9-19(24)10-7-17)26-16(3)18-8-11-21(28-4)22(12-18)29-5/h6-12,14H,1,13H2,2-5H3/b25-23-,26-16?.
What are the key properties of 3-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-(4-fluorophenyl)-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine?
3-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-(4-fluorophenyl)-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine has a molecular weight of 425.53 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-(4-fluorophenyl)-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23905208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).