5-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride

C19H21ClN4O2S2 — CID 135883729

IUPAC5-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride
SMILESCCS(=O)(=O)N1CCc2cc(C3=NN/C(=N/c4ccccc4)SC3)ccc21.Cl
InChIInChI=1S/C19H20N4O2S2.ClH/c1-2-27(24,25)23-11-10-15-12-14(8-9-18(15)23)17-13-26-19(22-21-17)20-16-6-4-3-5-7-16;/h3-9,12H,2,10-11,13H2,1H3,(H,20,22);1H
InChIKeyJHRIVABPUUMIHS-UHFFFAOYSA-N
MW436.99 g/mol
LogP3.55
Rot. Bonds4

About 5-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride

5-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride (PubChem CID 135883729) has the molecular formula C19H21ClN4O2S2 and a molecular weight of 436.99 g/mol. Its IUPAC name is 5-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride.

Molecular Properties

Compound Name5-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride
PubChem CID135883729
Molecular FormulaC19H21ClN4O2S2
Molecular Weight436.99 g/mol
Exact Mass436.08
IUPAC Name5-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride
SMILESCCS(=O)(=O)N1CCc2cc(C3=NN/C(=N/c4ccccc4)SC3)ccc21.Cl
InChIInChI=1S/C19H20N4O2S2.ClH/c1-2-27(24,25)23-11-10-15-12-14(8-9-18(15)23)17-13-26-19(22-21-17)20-16-6-4-3-5-7-16;/h3-9,12H,2,10-11,13H2,1H3,(H,20,22);1H
InChIKeyJHRIVABPUUMIHS-UHFFFAOYSA-N
XLogP3.55
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.99
LogP ≤ 53.55
H-Bond Donors ≤ 51
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

N-(3-bromophenyl)-5-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135893457
5-(3-fluorophenyl)-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135728913
N-(3-chlorophenyl)-5-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135893458
N-(4-methylphenyl)-5-(4-piperidin-1-ylsulfonylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135555648
N-(2-ethyl-6-methylphenyl)-5-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135881894
1-ethylsulfonyl-5-fluoro-2,3-dihydroindole
CID 110713992
N-[4-[2-(4-methylphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]methanesulfonamide
CID 135623647
2-hydroxy-5-[2-(3-methylphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]benzamide
CID 135879160
5-(2-cyclopentylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-1-methyl-3H-indol-2-one
CID 135483499
1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone
CID 8586992
[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 46825657
4-[(1-ethylsulfonyl-2,3-dihydroindol-5-yl)sulfonyl]morpholine
CID 19258973

Frequently Asked Questions

What is the IUPAC name of 5-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride?
The IUPAC name of 5-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride (CID 135883729) is 5-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride.
What is the SMILES notation for 5-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride?
The canonical SMILES for 5-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride is CCS(=O)(=O)N1CCc2cc(C3=NN/C(=N/c4ccccc4)SC3)ccc21.Cl.
What is the InChIKey of 5-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride?
The InChIKey is JHRIVABPUUMIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S2.ClH/c1-2-27(24,25)23-11-10-15-12-14(8-9-18(15)23)17-13-26-19(22-21-17)20-16-6-4-3-5-7-16;/h3-9,12H,2,10-11,13H2,1H3,(H,20,22);1H.
What are the key properties of 5-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride?
5-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride has a molecular weight of 436.99 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride is sourced from PubChem (CID 135883729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).