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

C21H21F2N3O3S — CID 2455193

IUPAC4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-[(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
SMILESCOCC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1N=Cc1ccc(OC)cc1
InChIInChI=1S/C21H21F2N3O3S/c1-27-12-11-24-21-26(25-13-15-3-7-17(28-2)8-4-15)19(14-30-21)16-5-9-18(10-6-16)29-20(22)23/h3-10,13-14,20H,11-12H2,1-2H3/b24-21-,25-13?
InChIKeyBQQKFXZBRUZIQX-MMWPJGNKSA-N
MW433.48 g/mol
LogP4.26
Rot. Bonds9

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

4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-[(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine (PubChem CID 2455193) has the molecular formula C21H21F2N3O3S and a molecular weight of 433.48 g/mol. Its IUPAC name is 4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-[(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-[(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
PubChem CID2455193
Molecular FormulaC21H21F2N3O3S
Molecular Weight433.48 g/mol
Exact Mass433.13
IUPAC Name4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-[(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
SMILESCOCC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1N=Cc1ccc(OC)cc1
InChIInChI=1S/C21H21F2N3O3S/c1-27-12-11-24-21-26(25-13-15-3-7-17(28-2)8-4-15)19(14-30-21)16-5-9-18(10-6-16)29-20(22)23/h3-10,13-14,20H,11-12H2,1-2H3/b24-21-,25-13?
InChIKeyBQQKFXZBRUZIQX-MMWPJGNKSA-N
XLogP4.26
TPSA57.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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]-N-(2-methoxyethyl)-3-[(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of 4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-[(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine (CID 2455193) is 4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-[(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for 4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-[(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for 4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-[(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine is COCC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1N=Cc1ccc(OC)cc1.
What is the InChIKey of 4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-[(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?
The InChIKey is BQQKFXZBRUZIQX-MMWPJGNKSA-N. The full InChI is InChI=1S/C21H21F2N3O3S/c1-27-12-11-24-21-26(25-13-15-3-7-17(28-2)8-4-15)19(14-30-21)16-5-9-18(10-6-16)29-20(22)23/h3-10,13-14,20H,11-12H2,1-2H3/b24-21-,25-13?.
What are the key properties of 4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-[(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?
4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-[(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine has a molecular weight of 433.48 g/mol, XLogP of 4.26, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-[(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 2455193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).