4-[3-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-2-methylimino-1,3-thiazol-4-yl]benzene-1,3-diol

C18H15F2N3O3S — CID 46699163

IUPAC4-[3-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-2-methylimino-1,3-thiazol-4-yl]benzene-1,3-diol
SMILESC/N=c1\scc(-c2ccc(O)cc2O)n1/N=C/c1ccccc1OC(F)F
InChIInChI=1S/C18H15F2N3O3S/c1-21-18-23(14(10-27-18)13-7-6-12(24)8-15(13)25)22-9-11-4-2-3-5-16(11)26-17(19)20/h2-10,17,24-25H,1H3/b21-18-,22-9+
InChIKeyTTWIGMHBRKESMR-NZYSDVMMSA-N
MW391.40 g/mol
LogP3.64
Rot. Bonds5

About 4-[3-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-2-methylimino-1,3-thiazol-4-yl]benzene-1,3-diol

4-[3-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-2-methylimino-1,3-thiazol-4-yl]benzene-1,3-diol (PubChem CID 46699163) has the molecular formula C18H15F2N3O3S and a molecular weight of 391.40 g/mol. Its IUPAC name is 4-[3-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-2-methylimino-1,3-thiazol-4-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[3-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-2-methylimino-1,3-thiazol-4-yl]benzene-1,3-diol
PubChem CID46699163
Molecular FormulaC18H15F2N3O3S
Molecular Weight391.40 g/mol
Exact Mass391.08
IUPAC Name4-[3-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-2-methylimino-1,3-thiazol-4-yl]benzene-1,3-diol
SMILESC/N=c1\scc(-c2ccc(O)cc2O)n1/N=C/c1ccccc1OC(F)F
InChIInChI=1S/C18H15F2N3O3S/c1-21-18-23(14(10-27-18)13-7-6-12(24)8-15(13)25)22-9-11-4-2-3-5-16(11)26-17(19)20/h2-10,17,24-25H,1H3/b21-18-,22-9+
InChIKeyTTWIGMHBRKESMR-NZYSDVMMSA-N
XLogP3.64
TPSA79.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(5-bromothiophen-2-yl)-3-[[2-(difluoromethoxy)phenyl]methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
CID 2494492
2-[[4-(2,5-dimethoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]-4-methoxyphenol
CID 135592033
4-[[4-(2,4-dimethoxyphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 135709941
(E)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(E)-(2-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine
CID 6904028
4-(furan-2-yl)-3-[(2-methoxyphenyl)methylideneamino]-N-methyl-1,3-thiazol-2-imine
CID 23734286
4-bromo-2-[[4-(2,4-dimethoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135778653
2,6-dibromo-4-[[4-(2-methoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135843358
4-(2,5-dimethoxyphenyl)-3-[(2-iodophenyl)methylideneamino]-N-methyl-1,3-thiazol-2-imine
CID 23855315
4-[[4-(2,4-dichlorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 135693029
4-[2-cyclopropylimino-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-4-yl]benzene-1,3-diol
CID 46698925
4-[[2-benzylimino-4-(2-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 135823393
4-bromo-2-[[4-(2,4-dichlorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135769185

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-2-methylimino-1,3-thiazol-4-yl]benzene-1,3-diol?
The IUPAC name of 4-[3-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-2-methylimino-1,3-thiazol-4-yl]benzene-1,3-diol (CID 46699163) is 4-[3-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-2-methylimino-1,3-thiazol-4-yl]benzene-1,3-diol.
What is the SMILES notation for 4-[3-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-2-methylimino-1,3-thiazol-4-yl]benzene-1,3-diol?
The canonical SMILES for 4-[3-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-2-methylimino-1,3-thiazol-4-yl]benzene-1,3-diol is C/N=c1\scc(-c2ccc(O)cc2O)n1/N=C/c1ccccc1OC(F)F.
What is the InChIKey of 4-[3-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-2-methylimino-1,3-thiazol-4-yl]benzene-1,3-diol?
The InChIKey is TTWIGMHBRKESMR-NZYSDVMMSA-N. The full InChI is InChI=1S/C18H15F2N3O3S/c1-21-18-23(14(10-27-18)13-7-6-12(24)8-15(13)25)22-9-11-4-2-3-5-16(11)26-17(19)20/h2-10,17,24-25H,1H3/b21-18-,22-9+.
What are the key properties of 4-[3-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-2-methylimino-1,3-thiazol-4-yl]benzene-1,3-diol?
4-[3-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-2-methylimino-1,3-thiazol-4-yl]benzene-1,3-diol has a molecular weight of 391.40 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-2-methylimino-1,3-thiazol-4-yl]benzene-1,3-diol is sourced from PubChem (CID 46699163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).