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

C17H13FN4OS — CID 158710675

IUPAC6-[2-(4-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydroindol-2-one
SMILESO=C1Cc2ccc(C3=NN/C(=N/c4ccc(F)cc4)SC3)cc2N1
InChIInChI=1S/C17H13FN4OS/c18-12-3-5-13(6-4-12)19-17-22-21-15(9-24-17)10-1-2-11-8-16(23)20-14(11)7-10/h1-7H,8-9H2,(H,19,22)(H,20,23)
InChIKeyIIRGBFIGXMNWBD-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.05
Rot. Bonds2

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

6-[2-(4-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydroindol-2-one (PubChem CID 158710675) has the molecular formula C17H13FN4OS and a molecular weight of 340.38 g/mol. Its IUPAC name is 6-[2-(4-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name6-[2-(4-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydroindol-2-one
PubChem CID158710675
Molecular FormulaC17H13FN4OS
Molecular Weight340.38 g/mol
Exact Mass340.08
IUPAC Name6-[2-(4-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydroindol-2-one
SMILESO=C1Cc2ccc(C3=NN/C(=N/c4ccc(F)cc4)SC3)cc2N1
InChIInChI=1S/C17H13FN4OS/c18-12-3-5-13(6-4-12)19-17-22-21-15(9-24-17)10-1-2-11-8-16(23)20-14(11)7-10/h1-7H,8-9H2,(H,19,22)(H,20,23)
InChIKeyIIRGBFIGXMNWBD-UHFFFAOYSA-N
XLogP3.05
TPSA65.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 6-[2-(4-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydroindol-2-one?
The IUPAC name of 6-[2-(4-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydroindol-2-one (CID 158710675) is 6-[2-(4-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 6-[2-(4-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydroindol-2-one?
The canonical SMILES for 6-[2-(4-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydroindol-2-one is O=C1Cc2ccc(C3=NN/C(=N/c4ccc(F)cc4)SC3)cc2N1.
What is the InChIKey of 6-[2-(4-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydroindol-2-one?
The InChIKey is IIRGBFIGXMNWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4OS/c18-12-3-5-13(6-4-12)19-17-22-21-15(9-24-17)10-1-2-11-8-16(23)20-14(11)7-10/h1-7H,8-9H2,(H,19,22)(H,20,23).
What are the key properties of 6-[2-(4-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydroindol-2-one?
6-[2-(4-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydroindol-2-one has a molecular weight of 340.38 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 158710675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).