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

C23H23F2N3O4S — CID 6906128

IUPAC(E)-4-[4-(difluoromethoxy)phenyl]-N-prop-2-enyl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
SMILESC=CC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C23H23F2N3O4S/c1-5-10-26-23-28(18(14-33-23)16-6-8-17(9-7-16)32-22(24)25)27-13-15-11-19(29-2)21(31-4)20(12-15)30-3/h5-9,11-14,22H,1,10H2,2-4H3/b26-23-,27-13+
InChIKeyVENCSOXYODFCSE-AJWCOZILSA-N
MW475.52 g/mol
LogP4.81
Rot. Bonds10

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

(E)-4-[4-(difluoromethoxy)phenyl]-N-prop-2-enyl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine (PubChem CID 6906128) has the molecular formula C23H23F2N3O4S and a molecular weight of 475.52 g/mol. Its IUPAC name is (E)-4-[4-(difluoromethoxy)phenyl]-N-prop-2-enyl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

Compound Name(E)-4-[4-(difluoromethoxy)phenyl]-N-prop-2-enyl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
PubChem CID6906128
Molecular FormulaC23H23F2N3O4S
Molecular Weight475.52 g/mol
Exact Mass475.14
IUPAC Name(E)-4-[4-(difluoromethoxy)phenyl]-N-prop-2-enyl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
SMILESC=CC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C23H23F2N3O4S/c1-5-10-26-23-28(18(14-33-23)16-6-8-17(9-7-16)32-22(24)25)27-13-15-11-19(29-2)21(31-4)20(12-15)30-3/h5-9,11-14,22H,1,10H2,2-4H3/b26-23-,27-13+
InChIKeyVENCSOXYODFCSE-AJWCOZILSA-N
XLogP4.81
TPSA66.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(difluoromethoxy)phenyl]-N-ethyl-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 2365286
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]-3-[(E)-(4-fluorophenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
CID 6903469
4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]-2-ethoxyphenol
CID 135614073
4-[4-(difluoromethoxy)phenyl]-3-[(5-methylfuran-2-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
CID 2457113
2,6-dimethoxy-4-[(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]phenol
CID 135839028
4-(2,4-dichlorophenyl)-N-prop-2-enyl-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 23852726
(E)-4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 6905418
4-methoxy-2-[[2-prop-2-enylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135832347
4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine
CID 2365148
4-(1-benzofuran-2-yl)-N-prop-2-enyl-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 23906383
(E)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-[(E)-thiophen-3-ylmethylideneamino]-1,3-thiazol-2-imine
CID 6905379

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(difluoromethoxy)phenyl]-N-prop-2-enyl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of (E)-4-[4-(difluoromethoxy)phenyl]-N-prop-2-enyl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine (CID 6906128) is (E)-4-[4-(difluoromethoxy)phenyl]-N-prop-2-enyl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for (E)-4-[4-(difluoromethoxy)phenyl]-N-prop-2-enyl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for (E)-4-[4-(difluoromethoxy)phenyl]-N-prop-2-enyl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine is C=CC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of (E)-4-[4-(difluoromethoxy)phenyl]-N-prop-2-enyl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?
The InChIKey is VENCSOXYODFCSE-AJWCOZILSA-N. The full InChI is InChI=1S/C23H23F2N3O4S/c1-5-10-26-23-28(18(14-33-23)16-6-8-17(9-7-16)32-22(24)25)27-13-15-11-19(29-2)21(31-4)20(12-15)30-3/h5-9,11-14,22H,1,10H2,2-4H3/b26-23-,27-13+.
What are the key properties of (E)-4-[4-(difluoromethoxy)phenyl]-N-prop-2-enyl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?
(E)-4-[4-(difluoromethoxy)phenyl]-N-prop-2-enyl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine has a molecular weight of 475.52 g/mol, XLogP of 4.81, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(difluoromethoxy)phenyl]-N-prop-2-enyl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 6906128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).