(E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(4-fluorophenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine

C20H16F3N3OS — CID 6903469

IUPAC(E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(4-fluorophenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
SMILESC=CC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1ccc(F)cc1
InChIInChI=1S/C20H16F3N3OS/c1-2-11-24-20-26(25-12-14-3-7-16(21)8-4-14)18(13-28-20)15-5-9-17(10-6-15)27-19(22)23/h2-10,12-13,19H,1,11H2/b24-20-,25-12+
InChIKeyIIZFJFFAWYULFW-DKECESECSA-N
MW403.43 g/mol
LogP4.93
Rot. Bonds7

About (E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(4-fluorophenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine

(E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(4-fluorophenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine (PubChem CID 6903469) has the molecular formula C20H16F3N3OS and a molecular weight of 403.43 g/mol. Its IUPAC name is (E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(4-fluorophenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name(E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(4-fluorophenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
PubChem CID6903469
Molecular FormulaC20H16F3N3OS
Molecular Weight403.43 g/mol
Exact Mass403.10
IUPAC Name(E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(4-fluorophenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
SMILESC=CC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1ccc(F)cc1
InChIInChI=1S/C20H16F3N3OS/c1-2-11-24-20-26(25-12-14-3-7-16(21)8-4-14)18(13-28-20)15-5-9-17(10-6-15)27-19(22)23/h2-10,12-13,19H,1,11H2/b24-20-,25-12+
InChIKeyIIZFJFFAWYULFW-DKECESECSA-N
XLogP4.93
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(4-fluorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135813515
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-prop-2-enyl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 6906128
4-(4-fluorophenyl)-3-[(4-methylsulfanylphenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
CID 2401260
4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]-2-ethoxyphenol
CID 135614073
4-[4-(difluoromethoxy)phenyl]-N-prop-2-enyl-3-[(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 2436403
4-(3,4-dimethylphenyl)-3-[(4-fluorophenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
CID 23909173
4-[[4-[4-(difluoromethoxy)phenyl]-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile
CID 2457453
4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile
CID 6906107
4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine
CID 2365148
4-[4-(difluoromethoxy)phenyl]-3-[(2,6-difluorophenyl)methylideneamino]-N-ethyl-1,3-thiazol-2-imine
CID 2451474
(E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(2,6-difluorophenyl)methylideneamino]-N-ethyl-1,3-thiazol-2-imine
CID 6905940

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(4-fluorophenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine?
The IUPAC name of (E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(4-fluorophenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine (CID 6903469) is (E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(4-fluorophenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine.
What is the SMILES notation for (E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(4-fluorophenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine?
The canonical SMILES for (E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(4-fluorophenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine is C=CC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1ccc(F)cc1.
What is the InChIKey of (E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(4-fluorophenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine?
The InChIKey is IIZFJFFAWYULFW-DKECESECSA-N. The full InChI is InChI=1S/C20H16F3N3OS/c1-2-11-24-20-26(25-12-14-3-7-16(21)8-4-14)18(13-28-20)15-5-9-17(10-6-15)27-19(22)23/h2-10,12-13,19H,1,11H2/b24-20-,25-12+.
What are the key properties of (E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(4-fluorophenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine?
(E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(4-fluorophenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine has a molecular weight of 403.43 g/mol, XLogP of 4.93, 7 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)-(4-fluorophenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine is sourced from PubChem (CID 6903469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).