(E)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine

C23H25F2N3O5S — CID 6905249

IUPAC(E)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
SMILESCOCC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C23H25F2N3O5S/c1-29-10-9-26-23-28(18(14-34-23)16-5-7-17(8-6-16)33-22(24)25)27-13-15-11-19(30-2)21(32-4)20(12-15)31-3/h5-8,11-14,22H,9-10H2,1-4H3/b26-23-,27-13+
InChIKeyKPENQEGMJOQQBO-AJWCOZILSA-N
MW493.53 g/mol
LogP4.27
Rot. Bonds11

About (E)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine

(E)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine (PubChem CID 6905249) has the molecular formula C23H25F2N3O5S and a molecular weight of 493.53 g/mol. Its IUPAC name is (E)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

Compound Name(E)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
PubChem CID6905249
Molecular FormulaC23H25F2N3O5S
Molecular Weight493.53 g/mol
Exact Mass493.15
IUPAC Name(E)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
SMILESCOCC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C23H25F2N3O5S/c1-29-10-9-26-23-28(18(14-34-23)16-5-7-17(8-6-16)33-22(24)25)27-13-15-11-19(30-2)21(32-4)20(12-15)31-3/h5-8,11-14,22H,9-10H2,1-4H3/b26-23-,27-13+
InChIKeyKPENQEGMJOQQBO-AJWCOZILSA-N
XLogP4.27
TPSA75.80 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 (E)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of (E)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine (CID 6905249) is (E)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for (E)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for (E)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine is COCC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of (E)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?
The InChIKey is KPENQEGMJOQQBO-AJWCOZILSA-N. The full InChI is InChI=1S/C23H25F2N3O5S/c1-29-10-9-26-23-28(18(14-34-23)16-5-7-17(8-6-16)33-22(24)25)27-13-15-11-19(30-2)21(32-4)20(12-15)31-3/h5-8,11-14,22H,9-10H2,1-4H3/b26-23-,27-13+.
What are the key properties of (E)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?
(E)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine has a molecular weight of 493.53 g/mol, XLogP of 4.27, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 6905249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).