[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate

C21H21N3O5S — CID 135415410

IUPAC[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
SMILESO=C(CCC/N=C1\NS(=O)(=O)c2ccccc21)OCC(=O)N1CCc2ccccc21
InChIInChI=1S/C21H21N3O5S/c25-19(24-13-11-15-6-1-3-8-17(15)24)14-29-20(26)10-5-12-22-21-16-7-2-4-9-18(16)30(27,28)23-21/h1-4,6-9H,5,10-14H2,(H,22,23)
InChIKeyRQMPGRJGGVZUNS-UHFFFAOYSA-N
MW427.48 g/mol
LogP1.64
Rot. Bonds6

About [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate (PubChem CID 135415410) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate.

Molecular Properties

Compound Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
PubChem CID135415410
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
SMILESO=C(CCC/N=C1\NS(=O)(=O)c2ccccc21)OCC(=O)N1CCc2ccccc21
InChIInChI=1S/C21H21N3O5S/c25-19(24-13-11-15-6-1-3-8-17(15)24)14-29-20(26)10-5-12-22-21-16-7-2-4-9-18(16)30(27,28)23-21/h1-4,6-9H,5,10-14H2,(H,22,23)
InChIKeyRQMPGRJGGVZUNS-UHFFFAOYSA-N
XLogP1.64
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate?
The IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate (CID 135415410) is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate.
What is the SMILES notation for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate?
The canonical SMILES for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate is O=C(CCC/N=C1\NS(=O)(=O)c2ccccc21)OCC(=O)N1CCc2ccccc21.
What is the InChIKey of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate?
The InChIKey is RQMPGRJGGVZUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S/c25-19(24-13-11-15-6-1-3-8-17(15)24)14-29-20(26)10-5-12-22-21-16-7-2-4-9-18(16)30(27,28)23-21/h1-4,6-9H,5,10-14H2,(H,22,23).
What are the key properties of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate?
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate has a molecular weight of 427.48 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate is sourced from PubChem (CID 135415410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).