4-[(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-5-fluorobenzene-1,2-diol

C17H20FN3O2S — CID 137068096

IUPAC4-[(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-5-fluorobenzene-1,2-diol
SMILESCc1cs/c(=N\C2CCCCC2)n1N=Cc1cc(O)c(O)cc1F
InChIInChI=1S/C17H20FN3O2S/c1-11-10-24-17(20-13-5-3-2-4-6-13)21(11)19-9-12-7-15(22)16(23)8-14(12)18/h7-10,13,22-23H,2-6H2,1H3/b19-9?,20-17-
InChIKeyZTIYGGMYERSYRN-NANMFRCHSA-N
MW349.43 g/mol
LogP3.52
Rot. Bonds3

About 4-[(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-5-fluorobenzene-1,2-diol

4-[(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-5-fluorobenzene-1,2-diol (PubChem CID 137068096) has the molecular formula C17H20FN3O2S and a molecular weight of 349.43 g/mol. Its IUPAC name is 4-[(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-5-fluorobenzene-1,2-diol.

Molecular Properties

Compound Name4-[(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-5-fluorobenzene-1,2-diol
PubChem CID137068096
Molecular FormulaC17H20FN3O2S
Molecular Weight349.43 g/mol
Exact Mass349.13
IUPAC Name4-[(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-5-fluorobenzene-1,2-diol
SMILESCc1cs/c(=N\C2CCCCC2)n1N=Cc1cc(O)c(O)cc1F
InChIInChI=1S/C17H20FN3O2S/c1-11-10-24-17(20-13-5-3-2-4-6-13)21(11)19-9-12-7-15(22)16(23)8-14(12)18/h7-10,13,22-23H,2-6H2,1H3/b19-9?,20-17-
InChIKeyZTIYGGMYERSYRN-NANMFRCHSA-N
XLogP3.52
TPSA70.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[[[4-(2-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]amino]methylidene]-2,3-dihydroxycyclohexa-2,5-dien-1-one
CID 135510264
(4E)-4-[[(2-ethylimino-4-methyl-1,3-thiazol-3-yl)amino]methylidene]-2,3-dihydroxycyclohexa-2,5-dien-1-one
CID 135512407
4-[(E)-(4-methyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol
CID 135520037
(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
4-[(E)-[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
CID 135519896
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
5-[(E)-(4-tert-butyl-2-cyclohexylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,4-triol
CID 136229593
5-[(E)-(2-cyclohexylimino-4,5-dimethyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,4-triol
CID 136229598
4-[(E)-(4-tert-butyl-2-cyclohexylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
CID 136229610
5-[(E)-(2-cyclohexylimino-4-cyclopropyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,4-triol
CID 136229613

Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-5-fluorobenzene-1,2-diol?
The IUPAC name of 4-[(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-5-fluorobenzene-1,2-diol (CID 137068096) is 4-[(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-5-fluorobenzene-1,2-diol.
What is the SMILES notation for 4-[(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-5-fluorobenzene-1,2-diol?
The canonical SMILES for 4-[(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-5-fluorobenzene-1,2-diol is Cc1cs/c(=N\C2CCCCC2)n1N=Cc1cc(O)c(O)cc1F.
What is the InChIKey of 4-[(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-5-fluorobenzene-1,2-diol?
The InChIKey is ZTIYGGMYERSYRN-NANMFRCHSA-N. The full InChI is InChI=1S/C17H20FN3O2S/c1-11-10-24-17(20-13-5-3-2-4-6-13)21(11)19-9-12-7-15(22)16(23)8-14(12)18/h7-10,13,22-23H,2-6H2,1H3/b19-9?,20-17-.
What are the key properties of 4-[(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-5-fluorobenzene-1,2-diol?
4-[(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-5-fluorobenzene-1,2-diol has a molecular weight of 349.43 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-5-fluorobenzene-1,2-diol is sourced from PubChem (CID 137068096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).