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

C18H15F2N3O3S — CID 3612726

IUPAC3-[[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
SMILESC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1N=Cc1cccc(O)c1O
InChIInChI=1S/C18H15F2N3O3S/c1-21-18-23(22-9-12-3-2-4-15(24)16(12)25)14(10-27-18)11-5-7-13(8-6-11)26-17(19)20/h2-10,17,24-25H,1H3/b21-18-,22-9?
InChIKeyRACDKHBKTJOQNP-NCNIPKFSSA-N
MW391.40 g/mol
LogP3.64
Rot. Bonds5

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

3-[[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol (PubChem CID 3612726) has the molecular formula C18H15F2N3O3S and a molecular weight of 391.40 g/mol. Its IUPAC name is 3-[[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
PubChem CID3612726
Molecular FormulaC18H15F2N3O3S
Molecular Weight391.40 g/mol
Exact Mass391.08
IUPAC Name3-[[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
SMILESC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1N=Cc1cccc(O)c1O
InChIInChI=1S/C18H15F2N3O3S/c1-21-18-23(22-9-12-3-2-4-15(24)16(12)25)14(10-27-18)11-5-7-13(8-6-11)26-17(19)20/h2-10,17,24-25H,1H3/b21-18-,22-9?
InChIKeyRACDKHBKTJOQNP-NCNIPKFSSA-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': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[[[4-(2-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]amino]methylidene]-2,3-dihydroxycyclohexa-2,5-dien-1-one
CID 135510264
4-[(E)-[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
CID 135519896
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-(difluoromethoxy)phenyl]methylideneamino]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine
CID 16279154
4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 135613889
4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135691133
4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-[(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 2455193
4-[4-(difluoromethoxy)phenyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
CID 3903693
4-((Z)-((Z)-(3-ethyl-4-(p-tolyl)thiazol-2(3H)-ylidene)hydrazono)methyl)-2-methoxyphenol
CID 135602876
4-[(E)-[(Z)-[4-(2,5-dimethoxyphenyl)-3-ethyl-1,3-thiazol-2-ylidene]hydrazinylidene]methyl]-2-methoxyphenol
CID 135691233
2-bromo-6-methoxy-4-[(E)-[4-(4-methoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135691252

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?
The IUPAC name of 3-[[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol (CID 3612726) is 3-[[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol.
What is the SMILES notation for 3-[[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?
The canonical SMILES for 3-[[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol is C/N=c1\scc(-c2ccc(OC(F)F)cc2)n1N=Cc1cccc(O)c1O.
What is the InChIKey of 3-[[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?
The InChIKey is RACDKHBKTJOQNP-NCNIPKFSSA-N. The full InChI is InChI=1S/C18H15F2N3O3S/c1-21-18-23(22-9-12-3-2-4-15(24)16(12)25)14(10-27-18)11-5-7-13(8-6-11)26-17(19)20/h2-10,17,24-25H,1H3/b21-18-,22-9?.
What are the key properties of 3-[[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?
3-[[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-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 3-[[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol is sourced from PubChem (CID 3612726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).