2-[(2E)-5-[1-[5,6-dimethoxy-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]propan-2-ylidene]-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid

C23H23N3O11S4 — CID 58971669

About 2-[(2E)-5-[1-[5,6-dimethoxy-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]propan-2-ylidene]-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid

2-[(2E)-5-[1-[5,6-dimethoxy-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]propan-2-ylidene]-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 58971669) has the molecular formula C23H23N3O11S4 and a molecular weight of 645.71 g/mol. Its IUPAC name is 2-[(2E)-5-[1-[5,6-dimethoxy-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]propan-2-ylidene]-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2E)-5-[1-[5,6-dimethoxy-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]propan-2-ylidene]-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 58971669
• Molecular Formula: C23H23N3O11S4
• Molecular Weight: 645.71 g/mol
• Exact Mass: 645.02
• IUPAC Name: 2-[(2E)-5-[1-[5,6-dimethoxy-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]propan-2-ylidene]-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid
• SMILES: COc1cc2c(cc1OC)N(CCCS(=O)(=O)O)C(=CC(C)=c1s/c(=C3/SC(=S)N(O)C3=O)n(CC(=O)O)c1=O)O2
• InChI: InChI=1S/C23H23N3O11S4/c1-11(18-20(29)25(10-17(27)28)22(39-18)19-21(30)26(31)23(38)40-19)7-16-24(5-4-6-41(32,33)34)12-8-14(35-2)15(36-3)9-13(12)37-16/h7-9,31H,4-6,10H2,1-3H3,(H,27,28)(H,32,33,34)/b16-7?,18-11?,22-19+
• InChIKey: XOEQIXATVBFUDG-NVACVRKQSA-N
• XLogP: 0.56
• TPSA: 185.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.71
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(2E)-5-[1-[5,6-dimethoxy-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]propan-2-ylidene]-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid (CID 58971669) is 2-[(2E)-5-[1-[5,6-dimethoxy-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]propan-2-ylidene]-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(2E)-5-[1-[5,6-dimethoxy-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]propan-2-ylidene]-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid is COc1cc2c(cc1OC)N(CCCS(=O)(=O)O)C(=CC(C)=c1s/c(=C3/SC(=S)N(O)C3=O)n(CC(=O)O)c1=O)O2.

What is the InChIKey of 2-[(2E)-5-[1-[5,6-dimethoxy-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]propan-2-ylidene]-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is XOEQIXATVBFUDG-NVACVRKQSA-N. The full InChI is InChI=1S/C23H23N3O11S4/c1-11(18-20(29)25(10-17(27)28)22(39-18)19-21(30)26(31)23(38)40-19)7-16-24(5-4-6-41(32,33)34)12-8-14(35-2)15(36-3)9-13(12)37-16/h7-9,31H,4-6,10H2,1-3H3,(H,27,28)(H,32,33,34)/b16-7?,18-11?,22-19+.

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

2-[(2E)-5-[1-[5,6-dimethoxy-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]propan-2-ylidene]-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 645.71 g/mol, XLogP of 0.56, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E)-5-[1-[5,6-dimethoxy-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]propan-2-ylidene]-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 58971669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).