3-[5-chloro-2-[2-[3-[2-(2-hydroxyethoxy)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid

C25H26ClN3O7S2 — CID 58906070

About 3-[5-chloro-2-[2-[3-[2-(2-hydroxyethoxy)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid

3-[5-chloro-2-[2-[3-[2-(2-hydroxyethoxy)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid (PubChem CID 58906070) has the molecular formula C25H26ClN3O7S2 and a molecular weight of 580.08 g/mol. Its IUPAC name is 3-[5-chloro-2-[2-[3-[2-(2-hydroxyethoxy)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[5-chloro-2-[2-[3-[2-(2-hydroxyethoxy)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
• PubChem CID: 58906070
• Molecular Formula: C25H26ClN3O7S2
• Molecular Weight: 580.08 g/mol
• Exact Mass: 579.09
• IUPAC Name: 3-[5-chloro-2-[2-[3-[2-(2-hydroxyethoxy)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
• SMILES: O=C1C(=CC=C2Oc3ccc(Cl)cc3N2CCCS(=O)(=O)O)N(CCOCCO)C(=S)N1c1ccccc1
• InChI: InChI=1S/C25H26ClN3O7S2/c26-18-7-9-22-21(17-18)27(11-4-16-38(32,33)34)23(36-22)10-8-20-24(31)29(19-5-2-1-3-6-19)25(37)28(20)12-14-35-15-13-30/h1-3,5-10,17,30H,4,11-16H2,(H,32,33,34)
• InChIKey: IBLQEAKJHRGJAB-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 119.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.08
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 3-[5-chloro-2-[2-[3-[2-(2-hydroxyethoxy)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[5-chloro-2-[2-[3-[2-(2-hydroxyethoxy)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid (CID 58906070) is 3-[5-chloro-2-[2-[3-[2-(2-hydroxyethoxy)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[5-chloro-2-[2-[3-[2-(2-hydroxyethoxy)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[5-chloro-2-[2-[3-[2-(2-hydroxyethoxy)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid is O=C1C(=CC=C2Oc3ccc(Cl)cc3N2CCCS(=O)(=O)O)N(CCOCCO)C(=S)N1c1ccccc1.

What is the InChIKey of 3-[5-chloro-2-[2-[3-[2-(2-hydroxyethoxy)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?

The InChIKey is IBLQEAKJHRGJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O7S2/c26-18-7-9-22-21(17-18)27(11-4-16-38(32,33)34)23(36-22)10-8-20-24(31)29(19-5-2-1-3-6-19)25(37)28(20)12-14-35-15-13-30/h1-3,5-10,17,30H,4,11-16H2,(H,32,33,34).

What are the key properties of 3-[5-chloro-2-[2-[3-[2-(2-hydroxyethoxy)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?

3-[5-chloro-2-[2-[3-[2-(2-hydroxyethoxy)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid has a molecular weight of 580.08 g/mol, XLogP of 3.18, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-[2-[3-[2-(2-hydroxyethoxy)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 58906070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).