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

C25H20F3N3O3S — CID 2389345

IUPACN-(2,4-difluorophenyl)-4-(4-fluorophenyl)-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
SMILESCOc1cc(C=Nn2c(-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-KXAXERGVSA-N
MW499.51 g/mol
LogP5.77
Rot. Bonds7

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

N-(2,4-difluorophenyl)-4-(4-fluorophenyl)-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine (PubChem CID 2389345) has the molecular formula C25H20F3N3O3S and a molecular weight of 499.51 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-4-(4-fluorophenyl)-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-4-(4-fluorophenyl)-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
PubChem CID2389345
Molecular FormulaC25H20F3N3O3S
Molecular Weight499.51 g/mol
Exact Mass499.12
IUPAC NameN-(2,4-difluorophenyl)-4-(4-fluorophenyl)-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
SMILESCOc1cc(C=Nn2c(-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-KXAXERGVSA-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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Related Compounds

4-[(E)-[4-(4-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
CID 135691158
(E)-N-cyclohexyl-4-methyl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 71761266
(2Z,NE)-N-benzylidene-4-(3,4-dimethoxyphenyl)-2-(phenylimino)thiazol-3(2H)-amine
CID 6882342
(E)-3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-N-ethyl-4-(2-fluorophenyl)-1,3-thiazol-2-imine
CID 9560799
(E,E)-N^1^-(2,3,4,5,6-Pentafluorobenzylidene)-N^4^-(3,4,5-trimethoxybenzylidene)benzene-1,4-diamine
CID 139082689
(Z)-3-[(Z)-benzylideneamino]-4-(3,4-dimethoxyphenyl)-N-phenyl-1,3-thiazol-2-imine
CID 5599817
3-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-fluoro-4-methoxyphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine
CID 1823988
4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(2,3,4-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 2366484
4-(4-fluorophenyl)-N-methyl-3-[(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 2383719
4-[[4-[4-(Difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]-2,6-dimethoxyphenol
CID 2393656
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-(2-fluorophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine
CID 2399963
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-(4-fluorophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine
CID 2401269

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-4-(4-fluorophenyl)-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of N-(2,4-difluorophenyl)-4-(4-fluorophenyl)-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine (CID 2389345) is N-(2,4-difluorophenyl)-4-(4-fluorophenyl)-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for N-(2,4-difluorophenyl)-4-(4-fluorophenyl)-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for N-(2,4-difluorophenyl)-4-(4-fluorophenyl)-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine is COc1cc(C=Nn2c(-c3ccc(F)cc3)cs/c2=N\c2ccc(F)cc2F)cc(OC)c1OC.
What is the InChIKey of N-(2,4-difluorophenyl)-4-(4-fluorophenyl)-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?
The InChIKey is BENZFJUZKUCVDV-KXAXERGVSA-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 N-(2,4-difluorophenyl)-4-(4-fluorophenyl)-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?
N-(2,4-difluorophenyl)-4-(4-fluorophenyl)-3-[(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 N-(2,4-difluorophenyl)-4-(4-fluorophenyl)-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 2389345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).