4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol

C18H15F2N3O2S — CID 135691133

IUPAC4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
SMILESC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1ccc(O)cc1
InChIInChI=1S/C18H15F2N3O2S/c1-21-18-23(22-10-12-2-6-14(24)7-3-12)16(11-26-18)13-4-8-15(9-5-13)25-17(19)20/h2-11,17,24H,1H3/b21-18-,22-10+
InChIKeyHYRRFLKWLZUUPI-HNRAKDTKSA-N
MW375.40 g/mol
LogP3.94
Rot. Bonds5

About 4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol

4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol (PubChem CID 135691133) has the molecular formula C18H15F2N3O2S and a molecular weight of 375.40 g/mol. Its IUPAC name is 4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol.

Molecular Properties

Compound Name4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
PubChem CID135691133
Molecular FormulaC18H15F2N3O2S
Molecular Weight375.40 g/mol
Exact Mass375.09
IUPAC Name4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
SMILESC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1ccc(O)cc1
InChIInChI=1S/C18H15F2N3O2S/c1-21-18-23(22-10-12-2-6-14(24)7-3-12)16(11-26-18)13-4-8-15(9-5-13)25-17(19)20/h2-11,17,24H,1H3/b21-18-,22-10+
InChIKeyHYRRFLKWLZUUPI-HNRAKDTKSA-N
XLogP3.94
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

(E)-3-[(E)-(2-bromophenyl)methylideneamino]-4-[4-(difluoromethoxy)phenyl]-N-methyl-1,3-thiazol-2-imine
CID 6903475
(E)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(E)-thiophen-2-ylmethylideneamino]-1,3-thiazol-2-imine
CID 6903740
4-[(E)-[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
CID 135519896
(E)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(E)-(2-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine
CID 6904028
4-[(E)-[4-(4-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
CID 135691158
(E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(2-fluorophenyl)methylideneamino]-N-(2-methoxyethyl)-1,3-thiazol-2-imine
CID 6906077
(E)-3-[(E)-(2-chlorophenyl)methylideneamino]-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-1,3-thiazol-2-imine
CID 6906163
4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 135613889
(E)-4-(4-methoxyphenyl)-3-methyl-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine
CID 145993121
4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-[(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 2455193
3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-1,3-thiazol-2-imine
CID 3597484
3-[[4-[4-(Difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
CID 3612726

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol?
The IUPAC name of 4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol (CID 135691133) is 4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol.
What is the SMILES notation for 4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol?
The canonical SMILES for 4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol is C/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1ccc(O)cc1.
What is the InChIKey of 4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol?
The InChIKey is HYRRFLKWLZUUPI-HNRAKDTKSA-N. The full InChI is InChI=1S/C18H15F2N3O2S/c1-21-18-23(22-10-12-2-6-14(24)7-3-12)16(11-26-18)13-4-8-15(9-5-13)25-17(19)20/h2-11,17,24H,1H3/b21-18-,22-10+.
What are the key properties of 4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol?
4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol has a molecular weight of 375.40 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol is sourced from PubChem (CID 135691133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).