4-[4-(difluoromethoxy)phenyl]-3-[(2-methoxyphenyl)methyl]-N-(2-methylphenyl)-1,3-thiazol-2-imine

C25H22F2N2O2S — CID 2449072

IUPAC4-[4-(difluoromethoxy)phenyl]-3-[(2-methoxyphenyl)methyl]-N-(2-methylphenyl)-1,3-thiazol-2-imine
SMILESCOc1ccccc1Cn1c(-c2ccc(OC(F)F)cc2)cs/c1=N\c1ccccc1C
InChIInChI=1S/C25H22F2N2O2S/c1-17-7-3-5-9-21(17)28-25-29(15-19-8-4-6-10-23(19)30-2)22(16-32-25)18-11-13-20(14-12-18)31-24(26)27/h3-14,16,24H,15H2,1-2H3/b28-25-
InChIKeyGDOGCURKUHQPQO-FVDSYPCUSA-N
MW452.53 g/mol
LogP6.42
Rot. Bonds7

About 4-[4-(difluoromethoxy)phenyl]-3-[(2-methoxyphenyl)methyl]-N-(2-methylphenyl)-1,3-thiazol-2-imine

4-[4-(difluoromethoxy)phenyl]-3-[(2-methoxyphenyl)methyl]-N-(2-methylphenyl)-1,3-thiazol-2-imine (PubChem CID 2449072) has the molecular formula C25H22F2N2O2S and a molecular weight of 452.53 g/mol. Its IUPAC name is 4-[4-(difluoromethoxy)phenyl]-3-[(2-methoxyphenyl)methyl]-N-(2-methylphenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-[4-(difluoromethoxy)phenyl]-3-[(2-methoxyphenyl)methyl]-N-(2-methylphenyl)-1,3-thiazol-2-imine
PubChem CID2449072
Molecular FormulaC25H22F2N2O2S
Molecular Weight452.53 g/mol
Exact Mass452.14
IUPAC Name4-[4-(difluoromethoxy)phenyl]-3-[(2-methoxyphenyl)methyl]-N-(2-methylphenyl)-1,3-thiazol-2-imine
SMILESCOc1ccccc1Cn1c(-c2ccc(OC(F)F)cc2)cs/c1=N\c1ccccc1C
InChIInChI=1S/C25H22F2N2O2S/c1-17-7-3-5-9-21(17)28-25-29(15-19-8-4-6-10-23(19)30-2)22(16-32-25)18-11-13-20(14-12-18)31-24(26)27/h3-14,16,24H,15H2,1-2H3/b28-25-
InChIKeyGDOGCURKUHQPQO-FVDSYPCUSA-N
XLogP6.42
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.53
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Related Compounds

2-[(2Z)-4-(3-fluoro-4-methoxyphenyl)-2-(phenylimino)-1,3-thiazol-3(2H)-yl]ethanol
CID 683363
(Z)-2-((4-(4-methoxyphenyl)-3-phenylthiazol-2(3H)-ylidene)amino)ethanol hydrobromide
CID 18552734
3-ethyl-4-(3-fluoro-4-methoxyphenyl)-N-phenyl-1,3-thiazol-2-imine
CID 693862
N-(3-(3-(Dimethylamino)propyl)-4-(4-methoxyphenyl)-1,3-thiazol-2(3H)-ylidene)aniline
CID 396118
2-[(2Z)-4-(4-methoxyphenyl)-2-(phenylimino)-1,3-thiazol-3(2H)-yl]ethanol
CID 701126
2-[(2Z)-4-(3-fluoro-4-methoxyphenyl)-2-[(4-fluorophenyl)imino]-1,3-thiazol-3(2H)-yl]ethanol
CID 1514809
2-(4-(4-methoxyphenyl)-2-[(4-methoxyphenyl)imino]-1,3-thiazol-3(2H)-yl)ethanol
CID 9549118
(13E)-6-(4-fluorophenyl)-8-(2-methoxyphenyl)-13-[(2-methoxyphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
CID 73333303
2-{[(2Z)-4-(4-methoxyphenyl)-3-phenyl-1,3-thiazol-2(3H)-ylidene]amino}ethanol
CID 1582609
(2Z)-4-(4-methoxyphenyl)-3-methyl-N-phenyl-2,3-dihydro-1,3-thiazol-2-imine
CID 716483
2-(4-(2-fluoro-4-methoxyphenyl)-2-[(4-methoxyphenyl)imino]-1,3-thiazol-3(2H)-yl)ethanol
CID 979656
(13E)-8-(2-methoxyphenyl)-6-(4-methoxyphenyl)-13-[(2-methoxyphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
CID 73333501

Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethoxy)phenyl]-3-[(2-methoxyphenyl)methyl]-N-(2-methylphenyl)-1,3-thiazol-2-imine?
The IUPAC name of 4-[4-(difluoromethoxy)phenyl]-3-[(2-methoxyphenyl)methyl]-N-(2-methylphenyl)-1,3-thiazol-2-imine (CID 2449072) is 4-[4-(difluoromethoxy)phenyl]-3-[(2-methoxyphenyl)methyl]-N-(2-methylphenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 4-[4-(difluoromethoxy)phenyl]-3-[(2-methoxyphenyl)methyl]-N-(2-methylphenyl)-1,3-thiazol-2-imine?
The canonical SMILES for 4-[4-(difluoromethoxy)phenyl]-3-[(2-methoxyphenyl)methyl]-N-(2-methylphenyl)-1,3-thiazol-2-imine is COc1ccccc1Cn1c(-c2ccc(OC(F)F)cc2)cs/c1=N\c1ccccc1C.
What is the InChIKey of 4-[4-(difluoromethoxy)phenyl]-3-[(2-methoxyphenyl)methyl]-N-(2-methylphenyl)-1,3-thiazol-2-imine?
The InChIKey is GDOGCURKUHQPQO-FVDSYPCUSA-N. The full InChI is InChI=1S/C25H22F2N2O2S/c1-17-7-3-5-9-21(17)28-25-29(15-19-8-4-6-10-23(19)30-2)22(16-32-25)18-11-13-20(14-12-18)31-24(26)27/h3-14,16,24H,15H2,1-2H3/b28-25-.
What are the key properties of 4-[4-(difluoromethoxy)phenyl]-3-[(2-methoxyphenyl)methyl]-N-(2-methylphenyl)-1,3-thiazol-2-imine?
4-[4-(difluoromethoxy)phenyl]-3-[(2-methoxyphenyl)methyl]-N-(2-methylphenyl)-1,3-thiazol-2-imine has a molecular weight of 452.53 g/mol, XLogP of 6.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethoxy)phenyl]-3-[(2-methoxyphenyl)methyl]-N-(2-methylphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 2449072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).