4-[[4-(2-fluorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol

C19H18FN3O2S — CID 135581081

IUPAC4-[[4-(2-fluorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
SMILESCC(C)/N=c1\scc(-c2ccccc2F)n1N=Cc1ccc(O)c(O)c1
InChIInChI=1S/C19H18FN3O2S/c1-12(2)22-19-23(21-10-13-7-8-17(24)18(25)9-13)16(11-26-19)14-5-3-4-6-15(14)20/h3-12,24-25H,1-2H3/b21-10?,22-19-
InChIKeyNTWOYKDPQOMPOU-GNWIKHRNSA-N
MW371.44 g/mol
LogP3.96
Rot. Bonds4

About 4-[[4-(2-fluorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol

4-[[4-(2-fluorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol (PubChem CID 135581081) has the molecular formula C19H18FN3O2S and a molecular weight of 371.44 g/mol. Its IUPAC name is 4-[[4-(2-fluorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[[4-(2-fluorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
PubChem CID135581081
Molecular FormulaC19H18FN3O2S
Molecular Weight371.44 g/mol
Exact Mass371.11
IUPAC Name4-[[4-(2-fluorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
SMILESCC(C)/N=c1\scc(-c2ccccc2F)n1N=Cc1ccc(O)c(O)c1
InChIInChI=1S/C19H18FN3O2S/c1-12(2)22-19-23(21-10-13-7-8-17(24)18(25)9-13)16(11-26-19)14-5-3-4-6-15(14)20/h3-12,24-25H,1-2H3/b21-10?,22-19-
InChIKeyNTWOYKDPQOMPOU-GNWIKHRNSA-N
XLogP3.96
TPSA70.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.96
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
4-[(E)-(4-methyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol
CID 135520037
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)-(4-methyl-2-phenylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol;hydrochloride
CID 136272899
4-[(E)-(4-tert-butyl-2-cyclohexylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
CID 136229610
5-[(E)-(4-tert-butyl-2-cyclohexylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
CID 136229615
4-[(E)-[2-cyclohexylimino-4-(2,2-dimethylpropyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 136229621
4-[(E)-(2-cyclohexylimino-4-ethyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
CID 136229623
4-[(E)-[2-(cyclohexylmethylimino)-4-methyl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 136229626
4-[(E)-(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol
CID 136229636

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-fluorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?
The IUPAC name of 4-[[4-(2-fluorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol (CID 135581081) is 4-[[4-(2-fluorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[[4-(2-fluorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?
The canonical SMILES for 4-[[4-(2-fluorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol is CC(C)/N=c1\scc(-c2ccccc2F)n1N=Cc1ccc(O)c(O)c1.
What is the InChIKey of 4-[[4-(2-fluorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?
The InChIKey is NTWOYKDPQOMPOU-GNWIKHRNSA-N. The full InChI is InChI=1S/C19H18FN3O2S/c1-12(2)22-19-23(21-10-13-7-8-17(24)18(25)9-13)16(11-26-19)14-5-3-4-6-15(14)20/h3-12,24-25H,1-2H3/b21-10?,22-19-.
What are the key properties of 4-[[4-(2-fluorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?
4-[[4-(2-fluorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol has a molecular weight of 371.44 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-fluorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol is sourced from PubChem (CID 135581081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).