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

C19H16FN3O2S — CID 2393698

IUPAC3-[[4-(2-fluorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
SMILESC=CC/N=c1\scc(-c2ccccc2F)n1N=Cc1cccc(O)c1O
InChIInChI=1S/C19H16FN3O2S/c1-2-10-21-19-23(22-11-13-6-5-9-17(24)18(13)25)16(12-26-19)14-7-3-4-8-15(14)20/h2-9,11-12,24-25H,1,10H2/b21-19-,22-11?
InChIKeyLNZIHQQHAOZFBL-VXVAVIQKSA-N
MW369.42 g/mol
LogP3.74
Rot. Bonds5

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

3-[[4-(2-fluorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol (PubChem CID 2393698) has the molecular formula C19H16FN3O2S and a molecular weight of 369.42 g/mol. Its IUPAC name is 3-[[4-(2-fluorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[[4-(2-fluorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
PubChem CID2393698
Molecular FormulaC19H16FN3O2S
Molecular Weight369.42 g/mol
Exact Mass369.09
IUPAC Name3-[[4-(2-fluorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
SMILESC=CC/N=c1\scc(-c2ccccc2F)n1N=Cc1cccc(O)c1O
InChIInChI=1S/C19H16FN3O2S/c1-2-10-21-19-23(22-11-13-6-5-9-17(24)18(13)25)16(12-26-19)14-7-3-4-8-15(14)20/h2-9,11-12,24-25H,1,10H2/b21-19-,22-11?
InChIKeyLNZIHQQHAOZFBL-VXVAVIQKSA-N
XLogP3.74
TPSA70.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-fluorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?
The IUPAC name of 3-[[4-(2-fluorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol (CID 2393698) is 3-[[4-(2-fluorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol.
What is the SMILES notation for 3-[[4-(2-fluorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?
The canonical SMILES for 3-[[4-(2-fluorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol is C=CC/N=c1\scc(-c2ccccc2F)n1N=Cc1cccc(O)c1O.
What is the InChIKey of 3-[[4-(2-fluorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?
The InChIKey is LNZIHQQHAOZFBL-VXVAVIQKSA-N. The full InChI is InChI=1S/C19H16FN3O2S/c1-2-10-21-19-23(22-11-13-6-5-9-17(24)18(13)25)16(12-26-19)14-7-3-4-8-15(14)20/h2-9,11-12,24-25H,1,10H2/b21-19-,22-11?.
What are the key properties of 3-[[4-(2-fluorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?
3-[[4-(2-fluorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol has a molecular weight of 369.42 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-fluorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol is sourced from PubChem (CID 2393698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).