4-[2-(2-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]benzene-1,3-diol

C15H12FN3O2S — CID 135516211

IUPAC4-[2-(2-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]benzene-1,3-diol
SMILESOc1ccc(C2=NN/C(=N/c3ccccc3F)SC2)c(O)c1
InChIInChI=1S/C15H12FN3O2S/c16-11-3-1-2-4-12(11)17-15-19-18-13(8-22-15)10-6-5-9(20)7-14(10)21/h1-7,20-21H,8H2,(H,17,19)
InChIKeyNZIRMHMYAPIOPK-UHFFFAOYSA-N
MW317.34 g/mol
LogP2.97
Rot. Bonds2

About 4-[2-(2-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]benzene-1,3-diol

4-[2-(2-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]benzene-1,3-diol (PubChem CID 135516211) has the molecular formula C15H12FN3O2S and a molecular weight of 317.34 g/mol. Its IUPAC name is 4-[2-(2-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[2-(2-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]benzene-1,3-diol
PubChem CID135516211
Molecular FormulaC15H12FN3O2S
Molecular Weight317.34 g/mol
Exact Mass317.06
IUPAC Name4-[2-(2-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]benzene-1,3-diol
SMILESOc1ccc(C2=NN/C(=N/c3ccccc3F)SC2)c(O)c1
InChIInChI=1S/C15H12FN3O2S/c16-11-3-1-2-4-12(11)17-15-19-18-13(8-22-15)10-6-5-9(20)7-14(10)21/h1-7,20-21H,8H2,(H,17,19)
InChIKeyNZIRMHMYAPIOPK-UHFFFAOYSA-N
XLogP2.97
TPSA77.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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': 'thio_urea_L(1)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]benzene-1,3-diol?
The IUPAC name of 4-[2-(2-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]benzene-1,3-diol (CID 135516211) is 4-[2-(2-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]benzene-1,3-diol.
What is the SMILES notation for 4-[2-(2-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]benzene-1,3-diol?
The canonical SMILES for 4-[2-(2-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]benzene-1,3-diol is Oc1ccc(C2=NN/C(=N/c3ccccc3F)SC2)c(O)c1.
What is the InChIKey of 4-[2-(2-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]benzene-1,3-diol?
The InChIKey is NZIRMHMYAPIOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O2S/c16-11-3-1-2-4-12(11)17-15-19-18-13(8-22-15)10-6-5-9(20)7-14(10)21/h1-7,20-21H,8H2,(H,17,19).
What are the key properties of 4-[2-(2-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]benzene-1,3-diol?
4-[2-(2-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]benzene-1,3-diol has a molecular weight of 317.34 g/mol, XLogP of 2.97, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]benzene-1,3-diol is sourced from PubChem (CID 135516211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).