ethyl 4-[[2-[(3Z)-3-[3-[(2R)-2-ethylhexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]benzoate

C30H33N3O5S2 — CID 98143090

About ethyl 4-[[2-[(3Z)-3-[3-[(2R)-2-ethylhexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]benzoate

ethyl 4-[[2-[(3Z)-3-[3-[(2R)-2-ethylhexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]benzoate (PubChem CID 98143090) has the molecular formula C30H33N3O5S2 and a molecular weight of 579.74 g/mol. Its IUPAC name is ethyl 4-[[2-[(3Z)-3-[3-[(2R)-2-ethylhexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[(3Z)-3-[3-[(2R)-2-ethylhexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]benzoate
• PubChem CID: 98143090
• Molecular Formula: C30H33N3O5S2
• Molecular Weight: 579.74 g/mol
• Exact Mass: 579.19
• IUPAC Name: ethyl 4-[[2-[(3Z)-3-[3-[(2R)-2-ethylhexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]benzoate
• SMILES: CCCC[C@@H](CC)CN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(C(=O)OCC)cc3)c3ccccc32)SC1=S
• InChI: InChI=1S/C30H33N3O5S2/c1-4-7-10-19(5-2)17-33-28(36)26(40-30(33)39)25-22-11-8-9-12-23(22)32(27(25)35)18-24(34)31-21-15-13-20(14-16-21)29(37)38-6-3/h8-9,11-16,19H,4-7,10,17-18H2,1-3H3,(H,31,34)/b26-25-/t19-/m1/s1
• InChIKey: BQFKAVHFEWMSDC-ZTUOXYGRSA-N
• XLogP: 5.64
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.74
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(3Z)-3-[3-[(2R)-2-ethylhexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-[(3Z)-3-[3-[(2R)-2-ethylhexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]benzoate (CID 98143090) is ethyl 4-[[2-[(3Z)-3-[3-[(2R)-2-ethylhexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[2-[(3Z)-3-[3-[(2R)-2-ethylhexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[2-[(3Z)-3-[3-[(2R)-2-ethylhexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]benzoate is CCCC[C@@H](CC)CN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(C(=O)OCC)cc3)c3ccccc32)SC1=S.

What is the InChIKey of ethyl 4-[[2-[(3Z)-3-[3-[(2R)-2-ethylhexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]benzoate?

The InChIKey is BQFKAVHFEWMSDC-ZTUOXYGRSA-N. The full InChI is InChI=1S/C30H33N3O5S2/c1-4-7-10-19(5-2)17-33-28(36)26(40-30(33)39)25-22-11-8-9-12-23(22)32(27(25)35)18-24(34)31-21-15-13-20(14-16-21)29(37)38-6-3/h8-9,11-16,19H,4-7,10,17-18H2,1-3H3,(H,31,34)/b26-25-/t19-/m1/s1.

What are the key properties of ethyl 4-[[2-[(3Z)-3-[3-[(2R)-2-ethylhexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]benzoate?

ethyl 4-[[2-[(3Z)-3-[3-[(2R)-2-ethylhexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]benzoate has a molecular weight of 579.74 g/mol, XLogP of 5.64, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[(3Z)-3-[3-[(2R)-2-ethylhexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 98143090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).