(E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(2,6-difluorophenyl)methylideneamino]-N-ethyl-1,3-thiazol-2-imine

C19H15F4N3OS — CID 6905940

IUPAC(E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(2,6-difluorophenyl)methylideneamino]-N-ethyl-1,3-thiazol-2-imine
SMILESCC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1c(F)cccc1F
InChIInChI=1S/C19H15F4N3OS/c1-2-24-19-26(25-10-14-15(20)4-3-5-16(14)21)17(11-28-19)12-6-8-13(9-7-12)27-18(22)23/h3-11,18H,2H2,1H3/b24-19-,25-10+
InChIKeyDUWUQLLYGZYEFY-PVZQQCNMSA-N
MW409.41 g/mol
LogP4.90
Rot. Bonds6

About (E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(2,6-difluorophenyl)methylideneamino]-N-ethyl-1,3-thiazol-2-imine

(E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(2,6-difluorophenyl)methylideneamino]-N-ethyl-1,3-thiazol-2-imine (PubChem CID 6905940) has the molecular formula C19H15F4N3OS and a molecular weight of 409.41 g/mol. Its IUPAC name is (E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(2,6-difluorophenyl)methylideneamino]-N-ethyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name(E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(2,6-difluorophenyl)methylideneamino]-N-ethyl-1,3-thiazol-2-imine
PubChem CID6905940
Molecular FormulaC19H15F4N3OS
Molecular Weight409.41 g/mol
Exact Mass409.09
IUPAC Name(E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(2,6-difluorophenyl)methylideneamino]-N-ethyl-1,3-thiazol-2-imine
SMILESCC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1c(F)cccc1F
InChIInChI=1S/C19H15F4N3OS/c1-2-24-19-26(25-10-14-15(20)4-3-5-16(14)21)17(11-28-19)12-6-8-13(9-7-12)27-18(22)23/h3-11,18H,2H2,1H3/b24-19-,25-10+
InChIKeyDUWUQLLYGZYEFY-PVZQQCNMSA-N
XLogP4.90
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(difluoromethoxy)phenyl]-3-[(2,6-difluorophenyl)methylideneamino]-N-ethyl-1,3-thiazol-2-imine
CID 2451474
(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
4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 2365286
(Z)-N-ethyl-3-[(Z)-(2-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-imine
CID 7959639
(E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(4-fluorophenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
CID 6903469
4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine
CID 2490273
4-[4-(difluoromethoxy)phenyl]-3-[(5-methylfuran-2-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
CID 2457113
(E)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-[(E)-thiophen-3-ylmethylideneamino]-1,3-thiazol-2-imine
CID 6905379
(E)-4-(4-chlorophenyl)-3-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-N-(4-methoxyphenyl)-1,3-thiazol-2-imine
CID 6906377

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(2,6-difluorophenyl)methylideneamino]-N-ethyl-1,3-thiazol-2-imine?
The IUPAC name of (E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(2,6-difluorophenyl)methylideneamino]-N-ethyl-1,3-thiazol-2-imine (CID 6905940) is (E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(2,6-difluorophenyl)methylideneamino]-N-ethyl-1,3-thiazol-2-imine.
What is the SMILES notation for (E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(2,6-difluorophenyl)methylideneamino]-N-ethyl-1,3-thiazol-2-imine?
The canonical SMILES for (E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(2,6-difluorophenyl)methylideneamino]-N-ethyl-1,3-thiazol-2-imine is CC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1c(F)cccc1F.
What is the InChIKey of (E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(2,6-difluorophenyl)methylideneamino]-N-ethyl-1,3-thiazol-2-imine?
The InChIKey is DUWUQLLYGZYEFY-PVZQQCNMSA-N. The full InChI is InChI=1S/C19H15F4N3OS/c1-2-24-19-26(25-10-14-15(20)4-3-5-16(14)21)17(11-28-19)12-6-8-13(9-7-12)27-18(22)23/h3-11,18H,2H2,1H3/b24-19-,25-10+.
What are the key properties of (E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(2,6-difluorophenyl)methylideneamino]-N-ethyl-1,3-thiazol-2-imine?
(E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(2,6-difluorophenyl)methylideneamino]-N-ethyl-1,3-thiazol-2-imine has a molecular weight of 409.41 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(2,6-difluorophenyl)methylideneamino]-N-ethyl-1,3-thiazol-2-imine is sourced from PubChem (CID 6905940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).