ethyl 2-[(5E)-5-[1-(2-anilino-2-oxoethyl)-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate

C23H21N3O6S3 — CID 87373729

IUPACethyl 2-[(5E)-5-[1-(2-anilino-2-oxoethyl)-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate
SMILESCCOS(=O)(=O)CCN1C(=O)/C(=C2\C(=O)N(CC(=O)Nc3ccccc3)c3ccccc32)SC1=S
InChIInChI=1S/C23H21N3O6S3/c1-2-32-35(30,31)13-12-25-22(29)20(34-23(25)33)19-16-10-6-7-11-17(16)26(21(19)28)14-18(27)24-15-8-4-3-5-9-15/h3-11H,2,12-14H2,1H3,(H,24,27)/b20-19+
InChIKeyBBWSAJXFTKXUEQ-FMQUCBEESA-N
MW531.64 g/mol
LogP2.61
Rot. Bonds8

About ethyl 2-[(5E)-5-[1-(2-anilino-2-oxoethyl)-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate

ethyl 2-[(5E)-5-[1-(2-anilino-2-oxoethyl)-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate (PubChem CID 87373729) has the molecular formula C23H21N3O6S3 and a molecular weight of 531.64 g/mol. Its IUPAC name is ethyl 2-[(5E)-5-[1-(2-anilino-2-oxoethyl)-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate.

Molecular Properties

Compound Nameethyl 2-[(5E)-5-[1-(2-anilino-2-oxoethyl)-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate
PubChem CID87373729
Molecular FormulaC23H21N3O6S3
Molecular Weight531.64 g/mol
Exact Mass531.06
IUPAC Nameethyl 2-[(5E)-5-[1-(2-anilino-2-oxoethyl)-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate
SMILESCCOS(=O)(=O)CCN1C(=O)/C(=C2\C(=O)N(CC(=O)Nc3ccccc3)c3ccccc32)SC1=S
InChIInChI=1S/C23H21N3O6S3/c1-2-32-35(30,31)13-12-25-22(29)20(34-23(25)33)19-16-10-6-7-11-17(16)26(21(19)28)14-18(27)24-15-8-4-3-5-9-15/h3-11H,2,12-14H2,1H3,(H,24,27)/b20-19+
InChIKeyBBWSAJXFTKXUEQ-FMQUCBEESA-N
XLogP2.61
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.64
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 2-[(5E)-5-[1-(2-anilino-2-oxoethyl)-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5E)-5-[1-(2-anilino-2-oxoethyl)-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate?
The IUPAC name of ethyl 2-[(5E)-5-[1-(2-anilino-2-oxoethyl)-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate (CID 87373729) is ethyl 2-[(5E)-5-[1-(2-anilino-2-oxoethyl)-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate.
What is the SMILES notation for ethyl 2-[(5E)-5-[1-(2-anilino-2-oxoethyl)-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate?
The canonical SMILES for ethyl 2-[(5E)-5-[1-(2-anilino-2-oxoethyl)-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate is CCOS(=O)(=O)CCN1C(=O)/C(=C2\C(=O)N(CC(=O)Nc3ccccc3)c3ccccc32)SC1=S.
What is the InChIKey of ethyl 2-[(5E)-5-[1-(2-anilino-2-oxoethyl)-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate?
The InChIKey is BBWSAJXFTKXUEQ-FMQUCBEESA-N. The full InChI is InChI=1S/C23H21N3O6S3/c1-2-32-35(30,31)13-12-25-22(29)20(34-23(25)33)19-16-10-6-7-11-17(16)26(21(19)28)14-18(27)24-15-8-4-3-5-9-15/h3-11H,2,12-14H2,1H3,(H,24,27)/b20-19+.
What are the key properties of ethyl 2-[(5E)-5-[1-(2-anilino-2-oxoethyl)-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate?
ethyl 2-[(5E)-5-[1-(2-anilino-2-oxoethyl)-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate has a molecular weight of 531.64 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5E)-5-[1-(2-anilino-2-oxoethyl)-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate is sourced from PubChem (CID 87373729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).