4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile

C20H16F2N4OS — CID 6906107

IUPAC4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile
SMILESCC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1ccc(C#N)cc1
InChIInChI=1S/C20H16F2N4OS/c1-2-24-20-26(25-12-15-5-3-14(11-23)4-6-15)18(13-28-20)16-7-9-17(10-8-16)27-19(21)22/h3-10,12-13,19H,2H2,1H3/b24-20-,25-12+
InChIKeyNIPRKVRLIJIGLP-DKECESECSA-N
MW398.44 g/mol
LogP4.49
Rot. Bonds6

About 4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile

4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile (PubChem CID 6906107) has the molecular formula C20H16F2N4OS and a molecular weight of 398.44 g/mol. Its IUPAC name is 4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile
PubChem CID6906107
Molecular FormulaC20H16F2N4OS
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC Name4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile
SMILESCC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1ccc(C#N)cc1
InChIInChI=1S/C20H16F2N4OS/c1-2-24-20-26(25-12-15-5-3-14(11-23)4-6-15)18(13-28-20)16-7-9-17(10-8-16)27-19(21)22/h3-10,12-13,19H,2H2,1H3/b24-20-,25-12+
InChIKeyNIPRKVRLIJIGLP-DKECESECSA-N
XLogP4.49
TPSA62.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[4-(difluoromethoxy)phenyl]-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile
CID 2457453
4-[(2-ethylimino-4-phenyl-1,3-thiazol-3-yl)iminomethyl]benzonitrile
CID 23798582
4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine
CID 2365148
4-[[4-[4-(difluoromethoxy)phenyl]-2-(2-morpholin-4-ylethylimino)-1,3-thiazol-3-yl]iminomethyl]benzonitrile
CID 2378657
4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 2365286
(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
(E)-4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 6905418
(E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(4-fluorophenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
CID 6903469
4-[(Z)-[4-(4-fluorophenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]benzonitrile
CID 7975619
(E)-4-(4-chlorophenyl)-3-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-N-(4-methoxyphenyl)-1,3-thiazol-2-imine
CID 6906377
4-[[4-(2,5-dichlorophenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile
CID 23857230

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile?
The IUPAC name of 4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile (CID 6906107) is 4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile.
What is the SMILES notation for 4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile?
The canonical SMILES for 4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile is CC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1ccc(C#N)cc1.
What is the InChIKey of 4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile?
The InChIKey is NIPRKVRLIJIGLP-DKECESECSA-N. The full InChI is InChI=1S/C20H16F2N4OS/c1-2-24-20-26(25-12-15-5-3-14(11-23)4-6-15)18(13-28-20)16-7-9-17(10-8-16)27-19(21)22/h3-10,12-13,19H,2H2,1H3/b24-20-,25-12+.
What are the key properties of 4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile?
4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile has a molecular weight of 398.44 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile is sourced from PubChem (CID 6906107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).