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

C17H14FN3O3S — CID 135600867

IUPAC4-[[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
SMILESC/N=c1\scc(-c2ccc(F)cc2)n1N=Cc1ccc(O)c(O)c1O
InChIInChI=1S/C17H14FN3O3S/c1-19-17-21(13(9-25-17)10-2-5-12(18)6-3-10)20-8-11-4-7-14(22)16(24)15(11)23/h2-9,22-24H,1H3/b19-17-,20-8?
InChIKeyZYUDSBAPCFZMNN-FWZODVFWSA-N
MW359.38 g/mol
LogP2.89
Rot. Bonds3

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

4-[[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol (PubChem CID 135600867) has the molecular formula C17H14FN3O3S and a molecular weight of 359.38 g/mol. Its IUPAC name is 4-[[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
PubChem CID135600867
Molecular FormulaC17H14FN3O3S
Molecular Weight359.38 g/mol
Exact Mass359.07
IUPAC Name4-[[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
SMILESC/N=c1\scc(-c2ccc(F)cc2)n1N=Cc1ccc(O)c(O)c1O
InChIInChI=1S/C17H14FN3O3S/c1-19-17-21(13(9-25-17)10-2-5-12(18)6-3-10)20-8-11-4-7-14(22)16(24)15(11)23/h2-9,22-24H,1H3/b19-17-,20-8?
InChIKeyZYUDSBAPCFZMNN-FWZODVFWSA-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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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?
The IUPAC name of 4-[[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol (CID 135600867) is 4-[[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol is C/N=c1\scc(-c2ccc(F)cc2)n1N=Cc1ccc(O)c(O)c1O.
What is the InChIKey of 4-[[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?
The InChIKey is ZYUDSBAPCFZMNN-FWZODVFWSA-N. The full InChI is InChI=1S/C17H14FN3O3S/c1-19-17-21(13(9-25-17)10-2-5-12(18)6-3-10)20-8-11-4-7-14(22)16(24)15(11)23/h2-9,22-24H,1H3/b19-17-,20-8?.
What are the key properties of 4-[[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?
4-[[4-(4-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-[[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol is sourced from PubChem (CID 135600867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).