3-hydroxy-2-[1-(2-phenylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)ethyl]-3H-isoindol-1-one

C19H18N4O2S — CID 135962795

IUPAC3-hydroxy-2-[1-(2-phenylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)ethyl]-3H-isoindol-1-one
SMILESCC(C1=NN/C(=N/c2ccccc2)SC1)N1C(=O)c2ccccc2C1O
InChIInChI=1S/C19H18N4O2S/c1-12(23-17(24)14-9-5-6-10-15(14)18(23)25)16-11-26-19(22-21-16)20-13-7-3-2-4-8-13/h2-10,12,17,24H,11H2,1H3,(H,20,22)
InChIKeyDEENYSSFPQKWRM-UHFFFAOYSA-N
MW366.45 g/mol
LogP2.90
Rot. Bonds3

About 3-hydroxy-2-[1-(2-phenylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)ethyl]-3H-isoindol-1-one

3-hydroxy-2-[1-(2-phenylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)ethyl]-3H-isoindol-1-one (PubChem CID 135962795) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is 3-hydroxy-2-[1-(2-phenylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)ethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[1-(2-phenylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)ethyl]-3H-isoindol-1-one
PubChem CID135962795
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name3-hydroxy-2-[1-(2-phenylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)ethyl]-3H-isoindol-1-one
SMILESCC(C1=NN/C(=N/c2ccccc2)SC1)N1C(=O)c2ccccc2C1O
InChIInChI=1S/C19H18N4O2S/c1-12(23-17(24)14-9-5-6-10-15(14)18(23)25)16-11-26-19(22-21-16)20-13-7-3-2-4-8-13/h2-10,12,17,24H,11H2,1H3,(H,20,22)
InChIKeyDEENYSSFPQKWRM-UHFFFAOYSA-N
XLogP2.90
TPSA77.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

2-[1-(3-fluorophenyl)ethyl]-3-hydroxy-3H-isoindol-1-one
CID 141211060
3-(2-phenylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-1H-benzimidazol-2-one
CID 155142211
(2Z)-2-methoxyimino-2-(2-phenylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)acetate
CID 135726791
3-chloro-6-[1-(1-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl]-5-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-one
CID 138624558
benzyl N-[(2R)-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamate
CID 139406680
2-propan-2-yl-3-pyridin-2-yl-3H-isoindol-1-one
CID 155394913
N-tert-butyl-3-oxo-2-(1-phenylethyl)-1H-isoindole-1-carboxamide
CID 68775440
methyl (E,2S)-2-[(1R)-1-hydroxy-3-oxo-1H-isoindol-2-yl]pent-3-enoate
CID 5467959
4-propan-2-yl-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one
CID 90800811
6-fluoro-2-[1-(1-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl]-3-phenylquinoline-4-carbonitrile
CID 90997521
5-(3-fluorophenyl)-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135728913
(3R)-3-(N-phenylanilino)-2-[(1R)-1-phenylethyl]-3H-isoindol-1-one
CID 40871712

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[1-(2-phenylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)ethyl]-3H-isoindol-1-one?
The IUPAC name of 3-hydroxy-2-[1-(2-phenylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)ethyl]-3H-isoindol-1-one (CID 135962795) is 3-hydroxy-2-[1-(2-phenylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)ethyl]-3H-isoindol-1-one.
What is the SMILES notation for 3-hydroxy-2-[1-(2-phenylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)ethyl]-3H-isoindol-1-one?
The canonical SMILES for 3-hydroxy-2-[1-(2-phenylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)ethyl]-3H-isoindol-1-one is CC(C1=NN/C(=N/c2ccccc2)SC1)N1C(=O)c2ccccc2C1O.
What is the InChIKey of 3-hydroxy-2-[1-(2-phenylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)ethyl]-3H-isoindol-1-one?
The InChIKey is DEENYSSFPQKWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S/c1-12(23-17(24)14-9-5-6-10-15(14)18(23)25)16-11-26-19(22-21-16)20-13-7-3-2-4-8-13/h2-10,12,17,24H,11H2,1H3,(H,20,22).
What are the key properties of 3-hydroxy-2-[1-(2-phenylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)ethyl]-3H-isoindol-1-one?
3-hydroxy-2-[1-(2-phenylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)ethyl]-3H-isoindol-1-one has a molecular weight of 366.45 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[1-(2-phenylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)ethyl]-3H-isoindol-1-one is sourced from PubChem (CID 135962795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).