4-[[4-[4-(difluoromethoxy)phenyl]-2-(2,4-difluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]-2,6-dimethoxyphenol

C25H19F4N3O4S — CID 2110129

IUPAC4-[[4-[4-(difluoromethoxy)phenyl]-2-(2,4-difluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]-2,6-dimethoxyphenol
SMILESCOc1cc(C=Nn2c(-c3ccc(OC(F)F)cc3)cs/c2=N\c2ccc(F)cc2F)cc(OC)c1O
InChIInChI=1S/C25H19F4N3O4S/c1-34-21-9-14(10-22(35-2)23(21)33)12-30-32-20(15-3-6-17(7-4-15)36-24(28)29)13-37-25(32)31-19-8-5-16(26)11-18(19)27/h3-13,24,33H,1-2H3/b30-12?,31-25-
InChIKeyWDOLJEIAESQTMF-RVJRMENTSA-N
MW533.50 g/mol
LogP5.93
Rot. Bonds8

About 4-[[4-[4-(difluoromethoxy)phenyl]-2-(2,4-difluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]-2,6-dimethoxyphenol

4-[[4-[4-(difluoromethoxy)phenyl]-2-(2,4-difluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]-2,6-dimethoxyphenol (PubChem CID 2110129) has the molecular formula C25H19F4N3O4S and a molecular weight of 533.50 g/mol. Its IUPAC name is 4-[[4-[4-(difluoromethoxy)phenyl]-2-(2,4-difluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]-2,6-dimethoxyphenol.

Molecular Properties

Compound Name4-[[4-[4-(difluoromethoxy)phenyl]-2-(2,4-difluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]-2,6-dimethoxyphenol
PubChem CID2110129
Molecular FormulaC25H19F4N3O4S
Molecular Weight533.50 g/mol
Exact Mass533.10
IUPAC Name4-[[4-[4-(difluoromethoxy)phenyl]-2-(2,4-difluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]-2,6-dimethoxyphenol
SMILESCOc1cc(C=Nn2c(-c3ccc(OC(F)F)cc3)cs/c2=N\c2ccc(F)cc2F)cc(OC)c1O
InChIInChI=1S/C25H19F4N3O4S/c1-34-21-9-14(10-22(35-2)23(21)33)12-30-32-20(15-3-6-17(7-4-15)36-24(28)29)13-37-25(32)31-19-8-5-16(26)11-18(19)27/h3-13,24,33H,1-2H3/b30-12?,31-25-
InChIKeyWDOLJEIAESQTMF-RVJRMENTSA-N
XLogP5.93
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.50
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(difluoromethoxy)phenyl]-2-(2,4-difluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]-2,6-dimethoxyphenol?
The IUPAC name of 4-[[4-[4-(difluoromethoxy)phenyl]-2-(2,4-difluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]-2,6-dimethoxyphenol (CID 2110129) is 4-[[4-[4-(difluoromethoxy)phenyl]-2-(2,4-difluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]-2,6-dimethoxyphenol.
What is the SMILES notation for 4-[[4-[4-(difluoromethoxy)phenyl]-2-(2,4-difluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]-2,6-dimethoxyphenol?
The canonical SMILES for 4-[[4-[4-(difluoromethoxy)phenyl]-2-(2,4-difluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]-2,6-dimethoxyphenol is COc1cc(C=Nn2c(-c3ccc(OC(F)F)cc3)cs/c2=N\c2ccc(F)cc2F)cc(OC)c1O.
What is the InChIKey of 4-[[4-[4-(difluoromethoxy)phenyl]-2-(2,4-difluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]-2,6-dimethoxyphenol?
The InChIKey is WDOLJEIAESQTMF-RVJRMENTSA-N. The full InChI is InChI=1S/C25H19F4N3O4S/c1-34-21-9-14(10-22(35-2)23(21)33)12-30-32-20(15-3-6-17(7-4-15)36-24(28)29)13-37-25(32)31-19-8-5-16(26)11-18(19)27/h3-13,24,33H,1-2H3/b30-12?,31-25-.
What are the key properties of 4-[[4-[4-(difluoromethoxy)phenyl]-2-(2,4-difluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]-2,6-dimethoxyphenol?
4-[[4-[4-(difluoromethoxy)phenyl]-2-(2,4-difluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]-2,6-dimethoxyphenol has a molecular weight of 533.50 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(difluoromethoxy)phenyl]-2-(2,4-difluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]-2,6-dimethoxyphenol is sourced from PubChem (CID 2110129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).