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

C18H15FN4OS — CID 135892371

IUPAC5-[2-(2-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1-methyl-3H-indol-2-one
SMILESCN1C(=O)Cc2cc(C3=NN/C(=N/c4ccccc4F)SC3)ccc21
InChIInChI=1S/C18H15FN4OS/c1-23-16-7-6-11(8-12(16)9-17(23)24)15-10-25-18(22-21-15)20-14-5-3-2-4-13(14)19/h2-8H,9-10H2,1H3,(H,20,22)
InChIKeyXGJHHIALTBVRLG-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.07
Rot. Bonds2

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

5-[2-(2-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1-methyl-3H-indol-2-one (PubChem CID 135892371) has the molecular formula C18H15FN4OS and a molecular weight of 354.41 g/mol. Its IUPAC name is 5-[2-(2-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1-methyl-3H-indol-2-one.

Molecular Properties

Compound Name5-[2-(2-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1-methyl-3H-indol-2-one
PubChem CID135892371
Molecular FormulaC18H15FN4OS
Molecular Weight354.41 g/mol
Exact Mass354.10
IUPAC Name5-[2-(2-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1-methyl-3H-indol-2-one
SMILESCN1C(=O)Cc2cc(C3=NN/C(=N/c4ccccc4F)SC3)ccc21
InChIInChI=1S/C18H15FN4OS/c1-23-16-7-6-11(8-12(16)9-17(23)24)15-10-25-18(22-21-15)20-14-5-3-2-4-13(14)19/h2-8H,9-10H2,1H3,(H,20,22)
InChIKeyXGJHHIALTBVRLG-UHFFFAOYSA-N
XLogP3.07
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.07
H-Bond Donors ≤ 51
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 5-[2-(2-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1-methyl-3H-indol-2-one?
The IUPAC name of 5-[2-(2-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1-methyl-3H-indol-2-one (CID 135892371) is 5-[2-(2-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1-methyl-3H-indol-2-one.
What is the SMILES notation for 5-[2-(2-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1-methyl-3H-indol-2-one?
The canonical SMILES for 5-[2-(2-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1-methyl-3H-indol-2-one is CN1C(=O)Cc2cc(C3=NN/C(=N/c4ccccc4F)SC3)ccc21.
What is the InChIKey of 5-[2-(2-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1-methyl-3H-indol-2-one?
The InChIKey is XGJHHIALTBVRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4OS/c1-23-16-7-6-11(8-12(16)9-17(23)24)15-10-25-18(22-21-15)20-14-5-3-2-4-13(14)19/h2-8H,9-10H2,1H3,(H,20,22).
What are the key properties of 5-[2-(2-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1-methyl-3H-indol-2-one?
5-[2-(2-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1-methyl-3H-indol-2-one has a molecular weight of 354.41 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1-methyl-3H-indol-2-one is sourced from PubChem (CID 135892371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).