3-(benzenesulfonyl)-3-prop-2-enyl-10,10a-dihydro-1H-[1,4]thiazino[4,3-a]indol-4-one

C20H19NO3S2 — CID 10500319

IUPAC3-(benzenesulfonyl)-3-prop-2-enyl-10,10a-dihydro-1H-[1,4]thiazino[4,3-a]indol-4-one
SMILESC=CCC1(S(=O)(=O)c2ccccc2)SCC2Cc3ccccc3N2C1=O
InChIInChI=1S/C20H19NO3S2/c1-2-12-20(26(23,24)17-9-4-3-5-10-17)19(22)21-16(14-25-20)13-15-8-6-7-11-18(15)21/h2-11,16H,1,12-14H2
InChIKeyVRWJKPDJPAROBR-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.44
Rot. Bonds4

About 3-(benzenesulfonyl)-3-prop-2-enyl-10,10a-dihydro-1H-[1,4]thiazino[4,3-a]indol-4-one

3-(benzenesulfonyl)-3-prop-2-enyl-10,10a-dihydro-1H-[1,4]thiazino[4,3-a]indol-4-one (PubChem CID 10500319) has the molecular formula C20H19NO3S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-3-prop-2-enyl-10,10a-dihydro-1H-[1,4]thiazino[4,3-a]indol-4-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-3-prop-2-enyl-10,10a-dihydro-1H-[1,4]thiazino[4,3-a]indol-4-one
PubChem CID10500319
Molecular FormulaC20H19NO3S2
Molecular Weight385.51 g/mol
Exact Mass385.08
IUPAC Name3-(benzenesulfonyl)-3-prop-2-enyl-10,10a-dihydro-1H-[1,4]thiazino[4,3-a]indol-4-one
SMILESC=CCC1(S(=O)(=O)c2ccccc2)SCC2Cc3ccccc3N2C1=O
InChIInChI=1S/C20H19NO3S2/c1-2-12-20(26(23,24)17-9-4-3-5-10-17)19(22)21-16(14-25-20)13-15-8-6-7-11-18(15)21/h2-11,16H,1,12-14H2
InChIKeyVRWJKPDJPAROBR-UHFFFAOYSA-N
XLogP3.44
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(3S,4R)-1-(benzenesulfonyl)-3-ethenyl-4-(iodomethyl)cyclopentyl]sulfonylbenzene
CID 102329862
3-hydroxy-5-phenyl-2,2-bis(prop-2-enyl)cyclohexan-1-one
CID 155676403
(2S)-2-(benzenesulfonyl)-1-methoxy-2-prop-2-enylbicyclo[2.2.2]octane
CID 94035040
(1-ethenylcyclobutyl)sulfonylbenzene
CID 13446884
(3S)-1-phenyl-3-prop-2-enyl-3,4-dihydro-2,1-benzothiazine
CID 91057103
2-phenyl-3a,4-dihydro-3H-imidazo[1,5-a]indol-1-one
CID 102083892
(2S)-1-tert-butylsulfonyl-2-ethenyl-2,3-dihydroindole
CID 135067727
(3aR,9aS)-9a-(benzenesulfonyl)-2-benzyl-4-methylidene-3a,9-dihydro-3H-benzo[f]isoindol-1-one
CID 102353780
tert-butyl (2R,3S)-3-(benzenesulfonyl)-2-(hydroxymethyl)-3-prop-2-enylpyrrolidine-1-carboxylate
CID 10619850
[(2S,3R,4R)-1-(benzenesulfonyl)-4-ethenyl-3-(iodomethyl)-2-methylcyclopentyl]sulfonylbenzene
CID 102329851
1,2,3-tris(prop-2-enyl)-3,4-dihydro-2H-quinoline
CID 173393107
cis-(1S,2S)-2-(2,3-dihydroindol-1-yl)-1-prop-2-enylcyclopentan-1-ol
CID 178185671

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-3-prop-2-enyl-10,10a-dihydro-1H-[1,4]thiazino[4,3-a]indol-4-one?
The IUPAC name of 3-(benzenesulfonyl)-3-prop-2-enyl-10,10a-dihydro-1H-[1,4]thiazino[4,3-a]indol-4-one (CID 10500319) is 3-(benzenesulfonyl)-3-prop-2-enyl-10,10a-dihydro-1H-[1,4]thiazino[4,3-a]indol-4-one.
What is the SMILES notation for 3-(benzenesulfonyl)-3-prop-2-enyl-10,10a-dihydro-1H-[1,4]thiazino[4,3-a]indol-4-one?
The canonical SMILES for 3-(benzenesulfonyl)-3-prop-2-enyl-10,10a-dihydro-1H-[1,4]thiazino[4,3-a]indol-4-one is C=CCC1(S(=O)(=O)c2ccccc2)SCC2Cc3ccccc3N2C1=O.
What is the InChIKey of 3-(benzenesulfonyl)-3-prop-2-enyl-10,10a-dihydro-1H-[1,4]thiazino[4,3-a]indol-4-one?
The InChIKey is VRWJKPDJPAROBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3S2/c1-2-12-20(26(23,24)17-9-4-3-5-10-17)19(22)21-16(14-25-20)13-15-8-6-7-11-18(15)21/h2-11,16H,1,12-14H2.
What are the key properties of 3-(benzenesulfonyl)-3-prop-2-enyl-10,10a-dihydro-1H-[1,4]thiazino[4,3-a]indol-4-one?
3-(benzenesulfonyl)-3-prop-2-enyl-10,10a-dihydro-1H-[1,4]thiazino[4,3-a]indol-4-one has a molecular weight of 385.51 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-3-prop-2-enyl-10,10a-dihydro-1H-[1,4]thiazino[4,3-a]indol-4-one is sourced from PubChem (CID 10500319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).