2-[(5E)-3-(carboxymethyl)-5-[5-[3-(11-decyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)prop-2-enylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetic acid

C40H44N4O6S2 — CID 123780528

About 2-[(5E)-3-(carboxymethyl)-5-[5-[3-(11-decyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)prop-2-enylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetic acid

2-[(5E)-3-(carboxymethyl)-5-[5-[3-(11-decyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)prop-2-enylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetic acid (PubChem CID 123780528) has the molecular formula C40H44N4O6S2 and a molecular weight of 740.95 g/mol. Its IUPAC name is 2-[(5E)-3-(carboxymethyl)-5-[5-[3-(11-decyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)prop-2-enylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetic acid.

Molecular Properties

• Compound Name: 2-[(5E)-3-(carboxymethyl)-5-[5-[3-(11-decyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)prop-2-enylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetic acid
• PubChem CID: 123780528
• Molecular Formula: C40H44N4O6S2
• Molecular Weight: 740.95 g/mol
• Exact Mass: 740.27
• IUPAC Name: 2-[(5E)-3-(carboxymethyl)-5-[5-[3-(11-decyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)prop-2-enylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetic acid
• SMILES: CCCCCCCCCCN1c2ccccc2CCc2cc(C=CC=c3s/c(=c4/sc(=C(C#N)C(=O)O)n(CC(=O)O)c4=O)n(CC)c3=O)ccc21
• InChI: InChI=1S/C40H44N4O6S2/c1-3-5-6-7-8-9-10-13-23-43-31-17-12-11-16-28(31)20-21-29-24-27(19-22-32(29)43)15-14-18-33-36(47)42(4-2)39(51-33)35-37(48)44(26-34(45)46)38(52-35)30(25-41)40(49)50/h11-12,14-19,22,24H,3-10,13,20-21,23,26H2,1-2H3,(H,45,46)(H,49,50)/b15-14?,33-18?,38-30?,39-35+
• InChIKey: MAUOLRDIUYBMEX-DKTVVGHHSA-N
• XLogP: 6.15
• TPSA: 145.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.95
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-3-(carboxymethyl)-5-[5-[3-(11-decyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)prop-2-enylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetic acid?

The IUPAC name of 2-[(5E)-3-(carboxymethyl)-5-[5-[3-(11-decyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)prop-2-enylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetic acid (CID 123780528) is 2-[(5E)-3-(carboxymethyl)-5-[5-[3-(11-decyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)prop-2-enylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetic acid.

What is the SMILES notation for 2-[(5E)-3-(carboxymethyl)-5-[5-[3-(11-decyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)prop-2-enylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetic acid?

The canonical SMILES for 2-[(5E)-3-(carboxymethyl)-5-[5-[3-(11-decyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)prop-2-enylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetic acid is CCCCCCCCCCN1c2ccccc2CCc2cc(C=CC=c3s/c(=c4/sc(=C(C#N)C(=O)O)n(CC(=O)O)c4=O)n(CC)c3=O)ccc21.

What is the InChIKey of 2-[(5E)-3-(carboxymethyl)-5-[5-[3-(11-decyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)prop-2-enylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetic acid?

The InChIKey is MAUOLRDIUYBMEX-DKTVVGHHSA-N. The full InChI is InChI=1S/C40H44N4O6S2/c1-3-5-6-7-8-9-10-13-23-43-31-17-12-11-16-28(31)20-21-29-24-27(19-22-32(29)43)15-14-18-33-36(47)42(4-2)39(51-33)35-37(48)44(26-34(45)46)38(52-35)30(25-41)40(49)50/h11-12,14-19,22,24H,3-10,13,20-21,23,26H2,1-2H3,(H,45,46)(H,49,50)/b15-14?,33-18?,38-30?,39-35+.

What are the key properties of 2-[(5E)-3-(carboxymethyl)-5-[5-[3-(11-decyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)prop-2-enylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetic acid?

2-[(5E)-3-(carboxymethyl)-5-[5-[3-(11-decyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)prop-2-enylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetic acid has a molecular weight of 740.95 g/mol, XLogP of 6.15, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-3-(carboxymethyl)-5-[5-[3-(11-decyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)prop-2-enylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetic acid is sourced from PubChem (CID 123780528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).