(E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(2-fluorophenyl)methylideneamino]-N-(2-methoxyethyl)-1,3-thiazol-2-imine

C20H18F3N3O2S — CID 6906077

IUPAC(E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(2-fluorophenyl)methylideneamino]-N-(2-methoxyethyl)-1,3-thiazol-2-imine
SMILESCOCC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1ccccc1F
InChIInChI=1S/C20H18F3N3O2S/c1-27-11-10-24-20-26(25-12-15-4-2-3-5-17(15)21)18(13-29-20)14-6-8-16(9-7-14)28-19(22)23/h2-9,12-13,19H,10-11H2,1H3/b24-20-,25-12+
InChIKeyAWTIECJXVTYBJI-DKECESECSA-N
MW421.44 g/mol
LogP4.39
Rot. Bonds8

About (E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(2-fluorophenyl)methylideneamino]-N-(2-methoxyethyl)-1,3-thiazol-2-imine

(E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(2-fluorophenyl)methylideneamino]-N-(2-methoxyethyl)-1,3-thiazol-2-imine (PubChem CID 6906077) has the molecular formula C20H18F3N3O2S and a molecular weight of 421.44 g/mol. Its IUPAC name is (E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(2-fluorophenyl)methylideneamino]-N-(2-methoxyethyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name(E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(2-fluorophenyl)methylideneamino]-N-(2-methoxyethyl)-1,3-thiazol-2-imine
PubChem CID6906077
Molecular FormulaC20H18F3N3O2S
Molecular Weight421.44 g/mol
Exact Mass421.11
IUPAC Name(E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(2-fluorophenyl)methylideneamino]-N-(2-methoxyethyl)-1,3-thiazol-2-imine
SMILESCOCC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1ccccc1F
InChIInChI=1S/C20H18F3N3O2S/c1-27-11-10-24-20-26(25-12-15-4-2-3-5-17(15)21)18(13-29-20)14-6-8-16(9-7-14)28-19(22)23/h2-9,12-13,19H,10-11H2,1H3/b24-20-,25-12+
InChIKeyAWTIECJXVTYBJI-DKECESECSA-N
XLogP4.39
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[(E)-(2-bromophenyl)methylideneamino]-4-[4-(difluoromethoxy)phenyl]-N-methyl-1,3-thiazol-2-imine
CID 6903475
(E)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(E)-thiophen-2-ylmethylideneamino]-1,3-thiazol-2-imine
CID 6903740
(E)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(E)-(2-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine
CID 6904028
(E)-1-(4-fluorophenyl)-N-[5-(4-methoxyphenyl)-4H-1,3,4-thiadiazin-2-yl]methanimine;hydrobromide
CID 56642830
4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-(2-morpholin-4-ylethylimino)-1,3-thiazol-3-yl]iminomethyl]benzonitrile
CID 6903264
(E)-3-[(E)-(2-chlorophenyl)methylideneamino]-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-1,3-thiazol-2-imine
CID 6906163
1-(4-fluorophenyl)-N-[5-(4-methoxyphenyl)-4H-1,3,4-thiadiazin-2-yl]methanimine
CID 9550565
4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 135613889
4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135691133
(E)-4-(4-methoxyphenyl)-3-methyl-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine
CID 145993121
4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-[(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 2455193
3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-1,3-thiazol-2-imine
CID 3597484

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(2-fluorophenyl)methylideneamino]-N-(2-methoxyethyl)-1,3-thiazol-2-imine?
The IUPAC name of (E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(2-fluorophenyl)methylideneamino]-N-(2-methoxyethyl)-1,3-thiazol-2-imine (CID 6906077) is (E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(2-fluorophenyl)methylideneamino]-N-(2-methoxyethyl)-1,3-thiazol-2-imine.
What is the SMILES notation for (E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(2-fluorophenyl)methylideneamino]-N-(2-methoxyethyl)-1,3-thiazol-2-imine?
The canonical SMILES for (E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(2-fluorophenyl)methylideneamino]-N-(2-methoxyethyl)-1,3-thiazol-2-imine is COCC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1ccccc1F.
What is the InChIKey of (E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(2-fluorophenyl)methylideneamino]-N-(2-methoxyethyl)-1,3-thiazol-2-imine?
The InChIKey is AWTIECJXVTYBJI-DKECESECSA-N. The full InChI is InChI=1S/C20H18F3N3O2S/c1-27-11-10-24-20-26(25-12-15-4-2-3-5-17(15)21)18(13-29-20)14-6-8-16(9-7-14)28-19(22)23/h2-9,12-13,19H,10-11H2,1H3/b24-20-,25-12+.
What are the key properties of (E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(2-fluorophenyl)methylideneamino]-N-(2-methoxyethyl)-1,3-thiazol-2-imine?
(E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(2-fluorophenyl)methylideneamino]-N-(2-methoxyethyl)-1,3-thiazol-2-imine has a molecular weight of 421.44 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(2-fluorophenyl)methylideneamino]-N-(2-methoxyethyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 6906077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).