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

C17H14FN3O2S — CID 135519896

IUPAC4-[(E)-[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
SMILESC/N=c1\scc(-c2ccc(F)cc2)n1/N=C/c1ccc(O)c(O)c1
InChIInChI=1S/C17H14FN3O2S/c1-19-17-21(20-9-11-2-7-15(22)16(23)8-11)14(10-24-17)12-3-5-13(18)6-4-12/h2-10,22-23H,1H3/b19-17-,20-9+
InChIKeyDSLDUNLOIGJICZ-RZWFVBBUSA-N
MW343.38 g/mol
LogP3.18
Rot. Bonds3

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

4-[(E)-[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol (PubChem CID 135519896) has the molecular formula C17H14FN3O2S and a molecular weight of 343.38 g/mol. Its IUPAC name is 4-[(E)-[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(E)-[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
PubChem CID135519896
Molecular FormulaC17H14FN3O2S
Molecular Weight343.38 g/mol
Exact Mass343.08
IUPAC Name4-[(E)-[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
SMILESC/N=c1\scc(-c2ccc(F)cc2)n1/N=C/c1ccc(O)c(O)c1
InChIInChI=1S/C17H14FN3O2S/c1-19-17-21(20-9-11-2-7-15(22)16(23)8-11)14(10-24-17)12-3-5-13(18)6-4-12/h2-10,22-23H,1H3/b19-17-,20-9+
InChIKeyDSLDUNLOIGJICZ-RZWFVBBUSA-N
XLogP3.18
TPSA70.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.18
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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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?
The IUPAC name of 4-[(E)-[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol (CID 135519896) is 4-[(E)-[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(E)-[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?
The canonical SMILES for 4-[(E)-[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol is C/N=c1\scc(-c2ccc(F)cc2)n1/N=C/c1ccc(O)c(O)c1.
What is the InChIKey of 4-[(E)-[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?
The InChIKey is DSLDUNLOIGJICZ-RZWFVBBUSA-N. The full InChI is InChI=1S/C17H14FN3O2S/c1-19-17-21(20-9-11-2-7-15(22)16(23)8-11)14(10-24-17)12-3-5-13(18)6-4-12/h2-10,22-23H,1H3/b19-17-,20-9+.
What are the key properties of 4-[(E)-[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?
4-[(E)-[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol has a molecular weight of 343.38 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol is sourced from PubChem (CID 135519896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).