4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine

C21H21F2N3O4S — CID 2339689

IUPAC4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
SMILESC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1N=Cc1c(OC)cc(OC)cc1OC
InChIInChI=1S/C21H21F2N3O4S/c1-24-21-26(17(12-31-21)13-5-7-14(8-6-13)30-20(22)23)25-11-16-18(28-3)9-15(27-2)10-19(16)29-4/h5-12,20H,1-4H3/b24-21-,25-11?
InChIKeyWIFTXQAIKVDQGS-UFCOYZHSSA-N
MW449.48 g/mol
LogP4.26
Rot. Bonds8

About 4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine

4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine (PubChem CID 2339689) has the molecular formula C21H21F2N3O4S and a molecular weight of 449.48 g/mol. Its IUPAC name is 4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
PubChem CID2339689
Molecular FormulaC21H21F2N3O4S
Molecular Weight449.48 g/mol
Exact Mass449.12
IUPAC Name4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
SMILESC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1N=Cc1c(OC)cc(OC)cc1OC
InChIInChI=1S/C21H21F2N3O4S/c1-24-21-26(17(12-31-21)13-5-7-14(8-6-13)30-20(22)23)25-11-16-18(28-3)9-15(27-2)10-19(16)29-4/h5-12,20H,1-4H3/b24-21-,25-11?
InChIKeyWIFTXQAIKVDQGS-UFCOYZHSSA-N
XLogP4.26
TPSA66.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(2,4-dimethoxyphenyl)-3-[(E)-1-(4-methoxyphenyl)ethylideneamino]-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine
CID 9608901
(E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(2-fluorophenyl)methylideneamino]-N-(2-methoxyethyl)-1,3-thiazol-2-imine
CID 6906077
4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 135613889
4-[(E)-[4-(4-fluorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 135691066
4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135691133
4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-[(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 2455193
3-[[4-[4-(Difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
CID 3612726
4-[[4-[4-(Difluoromethoxy)phenyl]-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 2361955
4-[4-(difluoromethoxy)phenyl]-3-[(2-fluorophenyl)methylideneamino]-N-methyl-1,3-thiazol-2-imine
CID 2365554
4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(2,3,4-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 2366484
4-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methylideneamino]-N-methyl-1,3-thiazol-2-imine
CID 2383478
4-(4-fluorophenyl)-N-methyl-3-[(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 2383719

Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of 4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine (CID 2339689) is 4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for 4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for 4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine is C/N=c1\scc(-c2ccc(OC(F)F)cc2)n1N=Cc1c(OC)cc(OC)cc1OC.
What is the InChIKey of 4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?
The InChIKey is WIFTXQAIKVDQGS-UFCOYZHSSA-N. The full InChI is InChI=1S/C21H21F2N3O4S/c1-24-21-26(17(12-31-21)13-5-7-14(8-6-13)30-20(22)23)25-11-16-18(28-3)9-15(27-2)10-19(16)29-4/h5-12,20H,1-4H3/b24-21-,25-11?.
What are the key properties of 4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?
4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine has a molecular weight of 449.48 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 2339689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).