2-[(2E,5E)-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-5-[(2-propan-2-yl-1-benzofuran-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid

C28H32N2O5S3 — CID 153392958

About 2-[(2E,5E)-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-5-[(2-propan-2-yl-1-benzofuran-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid

2-[(2E,5E)-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-5-[(2-propan-2-yl-1-benzofuran-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 153392958) has the molecular formula C28H32N2O5S3 and a molecular weight of 572.77 g/mol. Its IUPAC name is 2-[(2E,5E)-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-5-[(2-propan-2-yl-1-benzofuran-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2E,5E)-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-5-[(2-propan-2-yl-1-benzofuran-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 153392958
• Molecular Formula: C28H32N2O5S3
• Molecular Weight: 572.77 g/mol
• Exact Mass: 572.15
• IUPAC Name: 2-[(2E,5E)-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-5-[(2-propan-2-yl-1-benzofuran-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid
• SMILES: CCCCCCCCN1C(=O)/C(=c2\s/c(=C/c3ccc4cc(C(C)C)oc4c3)c(=O)n2CC(=O)O)SC1=S
• InChI: InChI=1S/C28H32N2O5S3/c1-4-5-6-7-8-9-12-29-26(34)24(38-28(29)36)27-30(16-23(31)32)25(33)22(37-27)14-18-10-11-19-15-20(17(2)3)35-21(19)13-18/h10-11,13-15,17H,4-9,12,16H2,1-3H3,(H,31,32)/b22-14+,27-24+
• InChIKey: FKPVHGFZZNTGRN-XVUPJRCWSA-N
• XLogP: 5.02
• TPSA: 92.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.77
LogP ≤ 5	5.02
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,5E)-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-5-[(2-propan-2-yl-1-benzofuran-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(2E,5E)-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-5-[(2-propan-2-yl-1-benzofuran-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid (CID 153392958) is 2-[(2E,5E)-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-5-[(2-propan-2-yl-1-benzofuran-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(2E,5E)-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-5-[(2-propan-2-yl-1-benzofuran-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(2E,5E)-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-5-[(2-propan-2-yl-1-benzofuran-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid is CCCCCCCCN1C(=O)/C(=c2\s/c(=C/c3ccc4cc(C(C)C)oc4c3)c(=O)n2CC(=O)O)SC1=S.

What is the InChIKey of 2-[(2E,5E)-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-5-[(2-propan-2-yl-1-benzofuran-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is FKPVHGFZZNTGRN-XVUPJRCWSA-N. The full InChI is InChI=1S/C28H32N2O5S3/c1-4-5-6-7-8-9-12-29-26(34)24(38-28(29)36)27-30(16-23(31)32)25(33)22(37-27)14-18-10-11-19-15-20(17(2)3)35-21(19)13-18/h10-11,13-15,17H,4-9,12,16H2,1-3H3,(H,31,32)/b22-14+,27-24+.

What are the key properties of 2-[(2E,5E)-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-5-[(2-propan-2-yl-1-benzofuran-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid?

2-[(2E,5E)-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-5-[(2-propan-2-yl-1-benzofuran-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 572.77 g/mol, XLogP of 5.02, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E,5E)-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-5-[(2-propan-2-yl-1-benzofuran-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 153392958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).