2-[5-[2-methyl-4-(3-octylbenzo[g][1,3]benzoxazol-2-ylidene)but-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

C29H32N2O5S — CID 58683353

About 2-[5-[2-methyl-4-(3-octylbenzo[g][1,3]benzoxazol-2-ylidene)but-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

2-[5-[2-methyl-4-(3-octylbenzo[g][1,3]benzoxazol-2-ylidene)but-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 58683353) has the molecular formula C29H32N2O5S and a molecular weight of 520.65 g/mol. Its IUPAC name is 2-[5-[2-methyl-4-(3-octylbenzo[g][1,3]benzoxazol-2-ylidene)but-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[2-methyl-4-(3-octylbenzo[g][1,3]benzoxazol-2-ylidene)but-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 58683353
• Molecular Formula: C29H32N2O5S
• Molecular Weight: 520.65 g/mol
• Exact Mass: 520.20
• IUPAC Name: 2-[5-[2-methyl-4-(3-octylbenzo[g][1,3]benzoxazol-2-ylidene)but-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
• SMILES: CCCCCCCCN1C(=CC=C(C)C=C2SC(=O)N(CC(=O)O)C2=O)Oc2c1ccc1ccccc21
• InChI: InChI=1S/C29H32N2O5S/c1-3-4-5-6-7-10-17-30-23-15-14-21-11-8-9-12-22(21)27(23)36-25(30)16-13-20(2)18-24-28(34)31(19-26(32)33)29(35)37-24/h8-9,11-16,18H,3-7,10,17,19H2,1-2H3,(H,32,33)
• InChIKey: YZGBOMDIMAAZBW-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.65
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-methyl-4-(3-octylbenzo[g][1,3]benzoxazol-2-ylidene)but-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[5-[2-methyl-4-(3-octylbenzo[g][1,3]benzoxazol-2-ylidene)but-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (CID 58683353) is 2-[5-[2-methyl-4-(3-octylbenzo[g][1,3]benzoxazol-2-ylidene)but-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[5-[2-methyl-4-(3-octylbenzo[g][1,3]benzoxazol-2-ylidene)but-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[5-[2-methyl-4-(3-octylbenzo[g][1,3]benzoxazol-2-ylidene)but-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is CCCCCCCCN1C(=CC=C(C)C=C2SC(=O)N(CC(=O)O)C2=O)Oc2c1ccc1ccccc21.

What is the InChIKey of 2-[5-[2-methyl-4-(3-octylbenzo[g][1,3]benzoxazol-2-ylidene)but-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is YZGBOMDIMAAZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O5S/c1-3-4-5-6-7-10-17-30-23-15-14-21-11-8-9-12-22(21)27(23)36-25(30)16-13-20(2)18-24-28(34)31(19-26(32)33)29(35)37-24/h8-9,11-16,18H,3-7,10,17,19H2,1-2H3,(H,32,33).

What are the key properties of 2-[5-[2-methyl-4-(3-octylbenzo[g][1,3]benzoxazol-2-ylidene)but-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?

2-[5-[2-methyl-4-(3-octylbenzo[g][1,3]benzoxazol-2-ylidene)but-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 520.65 g/mol, XLogP of 6.85, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-methyl-4-(3-octylbenzo[g][1,3]benzoxazol-2-ylidene)but-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 58683353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).