[2-oxo-2-(5-sulfamoyl-2,3-dihydroindol-1-yl)ethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate

C20H20N4O7S2 — CID 166196741

IUPAC[2-oxo-2-(5-sulfamoyl-2,3-dihydroindol-1-yl)ethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
SMILESNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)COC(=O)CC/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C20H20N4O7S2/c21-32(27,28)14-5-6-16-13(11-14)8-10-24(16)18(25)12-31-19(26)7-9-22-20-15-3-1-2-4-17(15)33(29,30)23-20/h1-6,11H,7-10,12H2,(H,22,23)(H2,21,27,28)
InChIKeyFHOZHERXPRLYQG-UHFFFAOYSA-N
MW492.54 g/mol
LogP-0.10
Rot. Bonds6

About [2-oxo-2-(5-sulfamoyl-2,3-dihydroindol-1-yl)ethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate

[2-oxo-2-(5-sulfamoyl-2,3-dihydroindol-1-yl)ethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (PubChem CID 166196741) has the molecular formula C20H20N4O7S2 and a molecular weight of 492.54 g/mol. Its IUPAC name is [2-oxo-2-(5-sulfamoyl-2,3-dihydroindol-1-yl)ethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.

Molecular Properties

Compound Name[2-oxo-2-(5-sulfamoyl-2,3-dihydroindol-1-yl)ethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
PubChem CID166196741
Molecular FormulaC20H20N4O7S2
Molecular Weight492.54 g/mol
Exact Mass492.08
IUPAC Name[2-oxo-2-(5-sulfamoyl-2,3-dihydroindol-1-yl)ethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
SMILESNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)COC(=O)CC/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C20H20N4O7S2/c21-32(27,28)14-5-6-16-13(11-14)8-10-24(16)18(25)12-31-19(26)7-9-22-20-15-3-1-2-4-17(15)33(29,30)23-20/h1-6,11H,7-10,12H2,(H,22,23)(H2,21,27,28)
InChIKeyFHOZHERXPRLYQG-UHFFFAOYSA-N
XLogP-0.10
TPSA165.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-oxo-2-(5-sulfamoyl-2,3-dihydroindol-1-yl)ethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate with MolForge

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Related Compounds

[2-oxo-2-(5-sulfamoyl-2,3-dihydroindol-1-yl)ethyl] 2-naphthalen-1-ylacetate
CID 27309776
[2-oxo-2-(5-sulfamoyl-2,3-dihydroindol-1-yl)ethyl] 2-phenylbenzoate
CID 55448774
[2-oxo-2-(5-sulfamoyl-2,3-dihydroindol-1-yl)ethyl] naphthalene-2-carboxylate
CID 27310904
1-(2-methoxyacetyl)-2,3-dihydroindole-5-sulfonamide
CID 60698789
[2-oxo-2-(5-sulfamoyl-2,3-dihydroindol-1-yl)ethyl] 2-iodobenzoate
CID 46645204
1-[2-(2-bromophenoxy)acetyl]-2,3-dihydroindole-5-sulfonamide
CID 55448423
(1,3-dioxoisoindol-2-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135714227
[2-(2,5-difluorophenyl)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135583023
1-hexanoyl-2,3-dihydroindole-5-sulfonamide
CID 60723591
1-(2-phenylsulfanylacetyl)-2,3-dihydroindole-5-sulfonamide
CID 71060712
[2-(2,5-diethylphenyl)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135889373
1-[2-(2,4,5-trichlorophenoxy)acetyl]-2,3-dihydroindole-5-sulfonamide
CID 27316873

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(5-sulfamoyl-2,3-dihydroindol-1-yl)ethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The IUPAC name of [2-oxo-2-(5-sulfamoyl-2,3-dihydroindol-1-yl)ethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (CID 166196741) is [2-oxo-2-(5-sulfamoyl-2,3-dihydroindol-1-yl)ethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.
What is the SMILES notation for [2-oxo-2-(5-sulfamoyl-2,3-dihydroindol-1-yl)ethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The canonical SMILES for [2-oxo-2-(5-sulfamoyl-2,3-dihydroindol-1-yl)ethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)COC(=O)CC/N=C1\NS(=O)(=O)c2ccccc21.
What is the InChIKey of [2-oxo-2-(5-sulfamoyl-2,3-dihydroindol-1-yl)ethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The InChIKey is FHOZHERXPRLYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O7S2/c21-32(27,28)14-5-6-16-13(11-14)8-10-24(16)18(25)12-31-19(26)7-9-22-20-15-3-1-2-4-17(15)33(29,30)23-20/h1-6,11H,7-10,12H2,(H,22,23)(H2,21,27,28).
What are the key properties of [2-oxo-2-(5-sulfamoyl-2,3-dihydroindol-1-yl)ethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
[2-oxo-2-(5-sulfamoyl-2,3-dihydroindol-1-yl)ethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate has a molecular weight of 492.54 g/mol, XLogP of -0.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(5-sulfamoyl-2,3-dihydroindol-1-yl)ethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is sourced from PubChem (CID 166196741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).