(E)-N-(2,4-difluorophenyl)-4-(4-fluorophenyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine

C25H20F3N3O3S — CID 6903770

IUPAC(E)-N-(2,4-difluorophenyl)-4-(4-fluorophenyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
SMILESCOc1cc(/C=N/n2c(-c3ccc(F)cc3)cs/c2=N\c2ccc(F)cc2F)cc(OC)c1OC
InChIInChI=1S/C25H20F3N3O3S/c1-32-22-10-15(11-23(33-2)24(22)34-3)13-29-31-21(16-4-6-17(26)7-5-16)14-35-25(31)30-20-9-8-18(27)12-19(20)28/h4-14H,1-3H3/b29-13+,30-25-
InChIKeyBENZFJUZKUCVDV-OJYLVXOOSA-N
MW499.51 g/mol
LogP5.77
Rot. Bonds7

About (E)-N-(2,4-difluorophenyl)-4-(4-fluorophenyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine

(E)-N-(2,4-difluorophenyl)-4-(4-fluorophenyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine (PubChem CID 6903770) has the molecular formula C25H20F3N3O3S and a molecular weight of 499.51 g/mol. Its IUPAC name is (E)-N-(2,4-difluorophenyl)-4-(4-fluorophenyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

Compound Name(E)-N-(2,4-difluorophenyl)-4-(4-fluorophenyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
PubChem CID6903770
Molecular FormulaC25H20F3N3O3S
Molecular Weight499.51 g/mol
Exact Mass499.12
IUPAC Name(E)-N-(2,4-difluorophenyl)-4-(4-fluorophenyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
SMILESCOc1cc(/C=N/n2c(-c3ccc(F)cc3)cs/c2=N\c2ccc(F)cc2F)cc(OC)c1OC
InChIInChI=1S/C25H20F3N3O3S/c1-32-22-10-15(11-23(33-2)24(22)34-3)13-29-31-21(16-4-6-17(26)7-5-16)14-35-25(31)30-20-9-8-18(27)12-19(20)28/h4-14H,1-3H3/b29-13+,30-25-
InChIKeyBENZFJUZKUCVDV-OJYLVXOOSA-N
XLogP5.77
TPSA57.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.51
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(2,4-difluorophenyl)-4-(4-fluorophenyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of (E)-N-(2,4-difluorophenyl)-4-(4-fluorophenyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine (CID 6903770) is (E)-N-(2,4-difluorophenyl)-4-(4-fluorophenyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for (E)-N-(2,4-difluorophenyl)-4-(4-fluorophenyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for (E)-N-(2,4-difluorophenyl)-4-(4-fluorophenyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine is COc1cc(/C=N/n2c(-c3ccc(F)cc3)cs/c2=N\c2ccc(F)cc2F)cc(OC)c1OC.
What is the InChIKey of (E)-N-(2,4-difluorophenyl)-4-(4-fluorophenyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?
The InChIKey is BENZFJUZKUCVDV-OJYLVXOOSA-N. The full InChI is InChI=1S/C25H20F3N3O3S/c1-32-22-10-15(11-23(33-2)24(22)34-3)13-29-31-21(16-4-6-17(26)7-5-16)14-35-25(31)30-20-9-8-18(27)12-19(20)28/h4-14H,1-3H3/b29-13+,30-25-.
What are the key properties of (E)-N-(2,4-difluorophenyl)-4-(4-fluorophenyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?
(E)-N-(2,4-difluorophenyl)-4-(4-fluorophenyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine has a molecular weight of 499.51 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,4-difluorophenyl)-4-(4-fluorophenyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 6903770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).