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

C20H18F3N3O2S — CID 2457899

IUPAC4-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methylideneamino]-N-(2-methoxyethyl)-1,3-thiazol-2-imine
SMILESCOCC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1N=Cc1ccc(F)cc1
InChIInChI=1S/C20H18F3N3O2S/c1-27-11-10-24-20-26(25-12-14-2-6-16(21)7-3-14)18(13-29-20)15-4-8-17(9-5-15)28-19(22)23/h2-9,12-13,19H,10-11H2,1H3/b24-20-,25-12?
InChIKeyNRYUZLFMUWQZDJ-WMMUXDNPSA-N
MW421.44 g/mol
LogP4.39
Rot. Bonds8

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

4-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methylideneamino]-N-(2-methoxyethyl)-1,3-thiazol-2-imine (PubChem CID 2457899) has the molecular formula C20H18F3N3O2S and a molecular weight of 421.44 g/mol. Its IUPAC name is 4-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methylideneamino]-N-(2-methoxyethyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methylideneamino]-N-(2-methoxyethyl)-1,3-thiazol-2-imine
PubChem CID2457899
Molecular FormulaC20H18F3N3O2S
Molecular Weight421.44 g/mol
Exact Mass421.11
IUPAC Name4-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methylideneamino]-N-(2-methoxyethyl)-1,3-thiazol-2-imine
SMILESCOCC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1N=Cc1ccc(F)cc1
InChIInChI=1S/C20H18F3N3O2S/c1-27-11-10-24-20-26(25-12-14-2-6-16(21)7-3-14)18(13-29-20)15-4-8-17(9-5-15)28-19(22)23/h2-9,12-13,19H,10-11H2,1H3/b24-20-,25-12?
InChIKeyNRYUZLFMUWQZDJ-WMMUXDNPSA-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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Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methylideneamino]-N-(2-methoxyethyl)-1,3-thiazol-2-imine?
The IUPAC name of 4-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methylideneamino]-N-(2-methoxyethyl)-1,3-thiazol-2-imine (CID 2457899) is 4-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methylideneamino]-N-(2-methoxyethyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 4-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methylideneamino]-N-(2-methoxyethyl)-1,3-thiazol-2-imine?
The canonical SMILES for 4-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methylideneamino]-N-(2-methoxyethyl)-1,3-thiazol-2-imine is COCC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1N=Cc1ccc(F)cc1.
What is the InChIKey of 4-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methylideneamino]-N-(2-methoxyethyl)-1,3-thiazol-2-imine?
The InChIKey is NRYUZLFMUWQZDJ-WMMUXDNPSA-N. The full InChI is InChI=1S/C20H18F3N3O2S/c1-27-11-10-24-20-26(25-12-14-2-6-16(21)7-3-14)18(13-29-20)15-4-8-17(9-5-15)28-19(22)23/h2-9,12-13,19H,10-11H2,1H3/b24-20-,25-12?.
What are the key properties of 4-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methylideneamino]-N-(2-methoxyethyl)-1,3-thiazol-2-imine?
4-[4-(difluoromethoxy)phenyl]-3-[(4-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 4-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methylideneamino]-N-(2-methoxyethyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 2457899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).