3-(1,1-dioxothiolan-3-yl)imino-1-prop-2-enylindol-2-one

C15H16N2O3S — CID 44614948

IUPAC3-(1,1-dioxothiolan-3-yl)imino-1-prop-2-enylindol-2-one
SMILESC=CCN1C(=O)/C(=N\C2CCS(=O)(=O)C2)c2ccccc21
InChIInChI=1S/C15H16N2O3S/c1-2-8-17-13-6-4-3-5-12(13)14(15(17)18)16-11-7-9-21(19,20)10-11/h2-6,11H,1,7-10H2/b16-14-
InChIKeyYNWINBJWRUGSFE-PEZBUJJGSA-N
MW304.37 g/mol
LogP1.20
Rot. Bonds3

About 3-(1,1-dioxothiolan-3-yl)imino-1-prop-2-enylindol-2-one

3-(1,1-dioxothiolan-3-yl)imino-1-prop-2-enylindol-2-one (PubChem CID 44614948) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 3-(1,1-dioxothiolan-3-yl)imino-1-prop-2-enylindol-2-one.

Molecular Properties

Compound Name3-(1,1-dioxothiolan-3-yl)imino-1-prop-2-enylindol-2-one
PubChem CID44614948
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name3-(1,1-dioxothiolan-3-yl)imino-1-prop-2-enylindol-2-one
SMILESC=CCN1C(=O)/C(=N\C2CCS(=O)(=O)C2)c2ccccc21
InChIInChI=1S/C15H16N2O3S/c1-2-8-17-13-6-4-3-5-12(13)14(15(17)18)16-11-7-9-21(19,20)10-11/h2-6,11H,1,7-10H2/b16-14-
InChIKeyYNWINBJWRUGSFE-PEZBUJJGSA-N
XLogP1.20
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(1-Methyl-2-oxoindol-3-ylidene)amino]ethyl]benzenesulfonamide
CID 137638456
6-(2,3-Dihydroindole-1-carbonyl)-2-(1,1-dioxothiolan-3-yl)-4,5-dihydropyridazin-3-one
CID 4877349
AC1Mfjmz
CID 2872752
3-(Fluoromethylsulfonylmethyl)-1,3-dimethylindol-2-one
CID 177856295
1-(2,3-Dihydroindol-1-yl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone
CID 4877947
3-[(Z)-(1-ethyl-2-oxoindol-3-ylidene)amino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6901652
(Z)-3-((1,1-dioxidotetrahydrothiophen-3-yl)imino)indolin-2-one
CID 135411928
N-cyclopentyl-2-(2,3-dihydroindol-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 16347703
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 17424993
(1,1-Dioxothiolan-3-yl)-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 45852216
3-(1,1-Dioxothiolan-3-yl)-5-(1-ethyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4657952
1-Methyl-3-propan-2-yliminoindol-2-one
CID 12478207

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiolan-3-yl)imino-1-prop-2-enylindol-2-one?
The IUPAC name of 3-(1,1-dioxothiolan-3-yl)imino-1-prop-2-enylindol-2-one (CID 44614948) is 3-(1,1-dioxothiolan-3-yl)imino-1-prop-2-enylindol-2-one.
What is the SMILES notation for 3-(1,1-dioxothiolan-3-yl)imino-1-prop-2-enylindol-2-one?
The canonical SMILES for 3-(1,1-dioxothiolan-3-yl)imino-1-prop-2-enylindol-2-one is C=CCN1C(=O)/C(=N\C2CCS(=O)(=O)C2)c2ccccc21.
What is the InChIKey of 3-(1,1-dioxothiolan-3-yl)imino-1-prop-2-enylindol-2-one?
The InChIKey is YNWINBJWRUGSFE-PEZBUJJGSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-2-8-17-13-6-4-3-5-12(13)14(15(17)18)16-11-7-9-21(19,20)10-11/h2-6,11H,1,7-10H2/b16-14-.
What are the key properties of 3-(1,1-dioxothiolan-3-yl)imino-1-prop-2-enylindol-2-one?
3-(1,1-dioxothiolan-3-yl)imino-1-prop-2-enylindol-2-one has a molecular weight of 304.37 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiolan-3-yl)imino-1-prop-2-enylindol-2-one is sourced from PubChem (CID 44614948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).