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

C21H21F2N3O4S — CID 6902653

IUPAC(E)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
SMILESC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C21H21F2N3O4S/c1-24-21-26(16(12-31-21)13-5-8-15(9-6-13)30-20(22)23)25-11-14-7-10-17(27-2)19(29-4)18(14)28-3/h5-12,20H,1-4H3/b24-21-,25-11+
InChIKeyJSVIECNDEDQAPS-QTOLTWMYSA-N
MW449.48 g/mol
LogP4.26
Rot. Bonds8

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

(E)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine (PubChem CID 6902653) has the molecular formula C21H21F2N3O4S and a molecular weight of 449.48 g/mol. Its IUPAC name is (E)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

Compound Name(E)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
PubChem CID6902653
Molecular FormulaC21H21F2N3O4S
Molecular Weight449.48 g/mol
Exact Mass449.12
IUPAC Name(E)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
SMILESC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C21H21F2N3O4S/c1-24-21-26(16(12-31-21)13-5-8-15(9-6-13)30-20(22)23)25-11-14-7-10-17(27-2)19(29-4)18(14)28-3/h5-12,20H,1-4H3/b24-21-,25-11+
InChIKeyJSVIECNDEDQAPS-QTOLTWMYSA-N
XLogP4.26
TPSA66.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of (E)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine (CID 6902653) is (E)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for (E)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for (E)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine is C/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1ccc(OC)c(OC)c1OC.
What is the InChIKey of (E)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?
The InChIKey is JSVIECNDEDQAPS-QTOLTWMYSA-N. The full InChI is InChI=1S/C21H21F2N3O4S/c1-24-21-26(16(12-31-21)13-5-8-15(9-6-13)30-20(22)23)25-11-14-7-10-17(27-2)19(29-4)18(14)28-3/h5-12,20H,1-4H3/b24-21-,25-11+.
What are the key properties of (E)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?
(E)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine has a molecular weight of 449.48 g/mol, XLogP of 4.26, 8 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-methyl-3-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 6902653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).