4-(2,5-dimethoxyphenyl)-3-(2-ethylbutylideneamino)-N-(4-fluorophenyl)-1,3-thiazol-2-imine

C23H26FN3O2S — CID 3918918

IUPAC4-(2,5-dimethoxyphenyl)-3-(2-ethylbutylideneamino)-N-(4-fluorophenyl)-1,3-thiazol-2-imine
SMILESCCC(C=Nn1c(-c2cc(OC)ccc2OC)cs/c1=N\c1ccc(F)cc1)CC
InChIInChI=1S/C23H26FN3O2S/c1-5-16(6-2)14-25-27-21(20-13-19(28-3)11-12-22(20)29-4)15-30-23(27)26-18-9-7-17(24)8-10-18/h7-16H,5-6H2,1-4H3/b25-14?,26-23-
InChIKeyADBPHKCZGXLARO-JQMFECEZSA-N
MW427.55 g/mol
LogP5.88
Rot. Bonds8

About 4-(2,5-dimethoxyphenyl)-3-(2-ethylbutylideneamino)-N-(4-fluorophenyl)-1,3-thiazol-2-imine

4-(2,5-dimethoxyphenyl)-3-(2-ethylbutylideneamino)-N-(4-fluorophenyl)-1,3-thiazol-2-imine (PubChem CID 3918918) has the molecular formula C23H26FN3O2S and a molecular weight of 427.55 g/mol. Its IUPAC name is 4-(2,5-dimethoxyphenyl)-3-(2-ethylbutylideneamino)-N-(4-fluorophenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(2,5-dimethoxyphenyl)-3-(2-ethylbutylideneamino)-N-(4-fluorophenyl)-1,3-thiazol-2-imine
PubChem CID3918918
Molecular FormulaC23H26FN3O2S
Molecular Weight427.55 g/mol
Exact Mass427.17
IUPAC Name4-(2,5-dimethoxyphenyl)-3-(2-ethylbutylideneamino)-N-(4-fluorophenyl)-1,3-thiazol-2-imine
SMILESCCC(C=Nn1c(-c2cc(OC)ccc2OC)cs/c1=N\c1ccc(F)cc1)CC
InChIInChI=1S/C23H26FN3O2S/c1-5-16(6-2)14-25-27-21(20-13-19(28-3)11-12-22(20)29-4)15-30-23(27)26-18-9-7-17(24)8-10-18/h7-16H,5-6H2,1-4H3/b25-14?,26-23-
InChIKeyADBPHKCZGXLARO-JQMFECEZSA-N
XLogP5.88
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-[4-(2,5-dimethoxyphenyl)-2-(2,3-dimethylphenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile
CID 6906089
4-[[4-(2,5-Dimethoxyphenyl)-3-ethyl-1,3-thiazol-2-ylidene]amino]phenol
CID 3547963
N-[4-(difluoromethoxy)phenyl]-4-(2,5-dimethoxyphenyl)-3-(3-methoxypropyl)-1,3-thiazol-2-imine
CID 2485670
4-(4-fluorophenyl)-N-(4-methoxyphenyl)-3-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-imine
CID 2378083
4-(2,5-dimethoxyphenyl)-N-(2,6-dimethylphenyl)-3-[(2-fluorophenyl)methylideneamino]-1,3-thiazol-2-imine
CID 2425762
4-(2,5-dimethoxyphenyl)-3-[(3-methoxyphenyl)methylideneamino]-N-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine
CID 2471332
3-[1-(2,5-dimethoxyphenyl)ethylideneamino]-N-(2-fluorophenyl)-4-(4-fluorophenyl)-1,3-thiazol-2-imine
CID 5042317
(Z)-4-(2,5-dimethoxyphenyl)-N-(2,6-dimethylphenyl)-3-[(Z)-(2-fluorophenyl)methylideneamino]-1,3-thiazol-2-imine
CID 5684704
(Z)-4-(2,5-dimethoxyphenyl)-3-[(Z)-(3-methoxyphenyl)methylideneamino]-N-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine
CID 5688968
(Z)-4-(2,5-dimethoxyphenyl)-3-[(Z)-2-ethylbutylideneamino]-N-(4-fluorophenyl)-1,3-thiazol-2-imine
CID 5957369
(Z)-3-[(Z)-1-(2,5-dimethoxyphenyl)ethylideneamino]-N-(2-fluorophenyl)-4-(4-fluorophenyl)-1,3-thiazol-2-imine
CID 6256082
(E)-4-(2,5-dimethoxyphenyl)-N-(2,6-dimethylphenyl)-3-[(E)-(2-fluorophenyl)methylideneamino]-1,3-thiazol-2-imine
CID 6905236

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethoxyphenyl)-3-(2-ethylbutylideneamino)-N-(4-fluorophenyl)-1,3-thiazol-2-imine?
The IUPAC name of 4-(2,5-dimethoxyphenyl)-3-(2-ethylbutylideneamino)-N-(4-fluorophenyl)-1,3-thiazol-2-imine (CID 3918918) is 4-(2,5-dimethoxyphenyl)-3-(2-ethylbutylideneamino)-N-(4-fluorophenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(2,5-dimethoxyphenyl)-3-(2-ethylbutylideneamino)-N-(4-fluorophenyl)-1,3-thiazol-2-imine?
The canonical SMILES for 4-(2,5-dimethoxyphenyl)-3-(2-ethylbutylideneamino)-N-(4-fluorophenyl)-1,3-thiazol-2-imine is CCC(C=Nn1c(-c2cc(OC)ccc2OC)cs/c1=N\c1ccc(F)cc1)CC.
What is the InChIKey of 4-(2,5-dimethoxyphenyl)-3-(2-ethylbutylideneamino)-N-(4-fluorophenyl)-1,3-thiazol-2-imine?
The InChIKey is ADBPHKCZGXLARO-JQMFECEZSA-N. The full InChI is InChI=1S/C23H26FN3O2S/c1-5-16(6-2)14-25-27-21(20-13-19(28-3)11-12-22(20)29-4)15-30-23(27)26-18-9-7-17(24)8-10-18/h7-16H,5-6H2,1-4H3/b25-14?,26-23-.
What are the key properties of 4-(2,5-dimethoxyphenyl)-3-(2-ethylbutylideneamino)-N-(4-fluorophenyl)-1,3-thiazol-2-imine?
4-(2,5-dimethoxyphenyl)-3-(2-ethylbutylideneamino)-N-(4-fluorophenyl)-1,3-thiazol-2-imine has a molecular weight of 427.55 g/mol, XLogP of 5.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethoxyphenyl)-3-(2-ethylbutylideneamino)-N-(4-fluorophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 3918918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).