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

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 Name: 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
• Molecular Formula: C23H21N3O6S3
• Molecular Weight: 531.64 g/mol
• Exact Mass: 531.06
• IUPAC Name: ethyl 2-[(5E)-5-[1-(2-anilino-2-oxoethyl)-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate
• SMILES: CCOS(=O)(=O)CCN1C(=O)/C(=C2\C(=O)N(CC(=O)Nc3ccccc3)c3ccccc32)SC1=S
• InChI: 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+
• InChIKey: BBWSAJXFTKXUEQ-FMQUCBEESA-N
• XLogP: 2.61
• TPSA: 113.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.64
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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'}

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).