3-[1-(4-fluorophenyl)propylideneamino]-N-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine

C24H26FN3O3S — CID 23827740

IUPAC3-[1-(4-fluorophenyl)propylideneamino]-N-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
SMILESC=CC/N=c1\scc(-c2cc(OC)c(OC)c(OC)c2)n1N=C(CC)c1ccc(F)cc1
InChIInChI=1S/C24H26FN3O3S/c1-6-12-26-24-28(27-19(7-2)16-8-10-18(25)11-9-16)20(15-32-24)17-13-21(29-3)23(31-5)22(14-17)30-4/h6,8-11,13-15H,1,7,12H2,2-5H3/b26-24-,27-19?
InChIKeyQZHFKRINGSIZHS-UNGUBDKESA-N
MW455.56 g/mol
LogP5.13
Rot. Bonds9

About 3-[1-(4-fluorophenyl)propylideneamino]-N-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine

3-[1-(4-fluorophenyl)propylideneamino]-N-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine (PubChem CID 23827740) has the molecular formula C24H26FN3O3S and a molecular weight of 455.56 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)propylideneamino]-N-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)propylideneamino]-N-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
PubChem CID23827740
Molecular FormulaC24H26FN3O3S
Molecular Weight455.56 g/mol
Exact Mass455.17
IUPAC Name3-[1-(4-fluorophenyl)propylideneamino]-N-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
SMILESC=CC/N=c1\scc(-c2cc(OC)c(OC)c(OC)c2)n1N=C(CC)c1ccc(F)cc1
InChIInChI=1S/C24H26FN3O3S/c1-6-12-26-24-28(27-19(7-2)16-8-10-18(25)11-9-16)20(15-32-24)17-13-21(29-3)23(31-5)22(14-17)30-4/h6,8-11,13-15H,1,7,12H2,2-5H3/b26-24-,27-19?
InChIKeyQZHFKRINGSIZHS-UNGUBDKESA-N
XLogP5.13
TPSA57.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(4-fluorophenyl)propylideneamino]-N-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?
The IUPAC name of 3-[1-(4-fluorophenyl)propylideneamino]-N-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine (CID 23827740) is 3-[1-(4-fluorophenyl)propylideneamino]-N-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 3-[1-(4-fluorophenyl)propylideneamino]-N-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?
The canonical SMILES for 3-[1-(4-fluorophenyl)propylideneamino]-N-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine is C=CC/N=c1\scc(-c2cc(OC)c(OC)c(OC)c2)n1N=C(CC)c1ccc(F)cc1.
What is the InChIKey of 3-[1-(4-fluorophenyl)propylideneamino]-N-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?
The InChIKey is QZHFKRINGSIZHS-UNGUBDKESA-N. The full InChI is InChI=1S/C24H26FN3O3S/c1-6-12-26-24-28(27-19(7-2)16-8-10-18(25)11-9-16)20(15-32-24)17-13-21(29-3)23(31-5)22(14-17)30-4/h6,8-11,13-15H,1,7,12H2,2-5H3/b26-24-,27-19?.
What are the key properties of 3-[1-(4-fluorophenyl)propylideneamino]-N-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?
3-[1-(4-fluorophenyl)propylideneamino]-N-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine has a molecular weight of 455.56 g/mol, XLogP of 5.13, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)propylideneamino]-N-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23827740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).