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

C22H23F2N3O4S — CID 2365286

IUPAC4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
SMILESCC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1N=Cc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H23F2N3O4S/c1-5-25-22-27(17(13-32-22)15-6-8-16(9-7-15)31-21(23)24)26-12-14-10-18(28-2)20(30-4)19(11-14)29-3/h6-13,21H,5H2,1-4H3/b25-22-,26-12?
InChIKeyACVPHQSTNRWBBX-WUIFGJMWSA-N
MW463.51 g/mol
LogP4.65
Rot. Bonds9

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

4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine (PubChem CID 2365286) has the molecular formula C22H23F2N3O4S and a molecular weight of 463.51 g/mol. Its IUPAC name is 4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
PubChem CID2365286
Molecular FormulaC22H23F2N3O4S
Molecular Weight463.51 g/mol
Exact Mass463.14
IUPAC Name4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
SMILESCC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1N=Cc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H23F2N3O4S/c1-5-25-22-27(17(13-32-22)15-6-8-16(9-7-15)31-21(23)24)26-12-14-10-18(28-2)20(30-4)19(11-14)29-3/h6-13,21H,5H2,1-4H3/b25-22-,26-12?
InChIKeyACVPHQSTNRWBBX-WUIFGJMWSA-N
XLogP4.65
TPSA66.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 54.65
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-[4-(difluoromethoxy)phenyl]-N-prop-2-enyl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 6906128
(E)-4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 6905418
4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine
CID 2365148
4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile
CID 6906107
4-[[4-[4-(difluoromethoxy)phenyl]-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile
CID 2457453
(E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(2,6-difluorophenyl)methylideneamino]-N-ethyl-1,3-thiazol-2-imine
CID 6905940
4-[4-(difluoromethoxy)phenyl]-3-[(2,6-difluorophenyl)methylideneamino]-N-ethyl-1,3-thiazol-2-imine
CID 2451474
(Z)-N-ethyl-4-(2-fluorophenyl)-3-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 7974902
4-[4-(difluoromethoxy)phenyl]-N-prop-2-enyl-3-[(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 2436403
(E)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-[(E)-thiophen-3-ylmethylideneamino]-1,3-thiazol-2-imine
CID 6905379
2-bromo-4-[[2-ethylimino-4-(6-methoxynaphthalen-2-yl)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol
CID 135600858
4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]-2-ethoxyphenol
CID 135614073

Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of 4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine (CID 2365286) is 4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for 4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for 4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine is CC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1N=Cc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?
The InChIKey is ACVPHQSTNRWBBX-WUIFGJMWSA-N. The full InChI is InChI=1S/C22H23F2N3O4S/c1-5-25-22-27(17(13-32-22)15-6-8-16(9-7-15)31-21(23)24)26-12-14-10-18(28-2)20(30-4)19(11-14)29-3/h6-13,21H,5H2,1-4H3/b25-22-,26-12?.
What are the key properties of 4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?
4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine has a molecular weight of 463.51 g/mol, XLogP of 4.65, 9 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-ethyl-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 2365286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).