4-[(E)-[4-(2-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol

C17H14FN3O3S — CID 135510264

IUPAC4-[(E)-[4-(2-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
SMILESC/N=c1\scc(-c2ccccc2F)n1/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C17H14FN3O3S/c1-19-17-21(13(9-25-17)11-4-2-3-5-12(11)18)20-8-10-6-7-14(22)16(24)15(10)23/h2-9,22-24H,1H3/b19-17-,20-8+
InChIKeyDVLVRLUCOKAWQB-HPZLHHMCSA-N
MW359.38 g/mol
LogP2.89
Rot. Bonds3

About 4-[(E)-[4-(2-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol

4-[(E)-[4-(2-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol (PubChem CID 135510264) has the molecular formula C17H14FN3O3S and a molecular weight of 359.38 g/mol. Its IUPAC name is 4-[(E)-[4-(2-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[(E)-[4-(2-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
PubChem CID135510264
Molecular FormulaC17H14FN3O3S
Molecular Weight359.38 g/mol
Exact Mass359.07
IUPAC Name4-[(E)-[4-(2-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
SMILESC/N=c1\scc(-c2ccccc2F)n1/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C17H14FN3O3S/c1-19-17-21(13(9-25-17)11-4-2-3-5-12(11)18)20-8-10-6-7-14(22)16(24)15(10)23/h2-9,22-24H,1H3/b19-17-,20-8+
InChIKeyDVLVRLUCOKAWQB-HPZLHHMCSA-N
XLogP2.89
TPSA90.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', '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-[[(2-ethylimino-4-methyl-1,3-thiazol-3-yl)amino]methylidene]-2,3-dihydroxycyclohexa-2,5-dien-1-one
CID 135512407
(4E)-2,3-dihydroxy-4-[[(4-methyl-2-methylimino-1,3-thiazol-3-yl)amino]methylidene]cyclohexa-2,5-dien-1-one
CID 135512411
5-[(E)-(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
CID 136229638
(4E)-2,3-dihydroxy-4-[[(2-propan-2-ylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)amino]methylidene]cyclohexa-2,5-dien-1-one
CID 135521622
4-[(E)-[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
CID 135519896
(4E)-2,3-dihydroxy-4-[[(2-methylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)amino]methylidene]cyclohexa-2,5-dien-1-one
CID 135521588
4-((E)-(((E)-2-(Cyclohexylimino)-4-methylthiazol-3(2h)-yl)imino)methyl)benzene-1,2,3-triol
CID 135691163
4-[(E)-[2-cyclohexylimino-4-hydroxy-4-(trifluoromethyl)-1,3-thiazolidin-3-yl]iminomethyl]benzene-1,2,3-triol
CID 136229627
4-[(E)-(4-cyclopropyl-2-phenylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
CID 136272896
4-[(E)-(4-cyclopropyl-2-phenylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol;hydrobromide
CID 136272895
4-[(E)-(4-methyl-2-phenylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol;hydrochloride
CID 136272899
5-[(E)-(4-tert-butyl-2-cyclohexylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,4-triol
CID 136229593

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[4-(2-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?
The IUPAC name of 4-[(E)-[4-(2-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol (CID 135510264) is 4-[(E)-[4-(2-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[(E)-[4-(2-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[(E)-[4-(2-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol is C/N=c1\scc(-c2ccccc2F)n1/N=C/c1ccc(O)c(O)c1O.
What is the InChIKey of 4-[(E)-[4-(2-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?
The InChIKey is DVLVRLUCOKAWQB-HPZLHHMCSA-N. The full InChI is InChI=1S/C17H14FN3O3S/c1-19-17-21(13(9-25-17)11-4-2-3-5-12(11)18)20-8-10-6-7-14(22)16(24)15(10)23/h2-9,22-24H,1H3/b19-17-,20-8+.
What are the key properties of 4-[(E)-[4-(2-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?
4-[(E)-[4-(2-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol has a molecular weight of 359.38 g/mol, XLogP of 2.89, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[4-(2-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol is sourced from PubChem (CID 135510264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).