3-[5-chloro-2-[2-[5-hydroxy-3-[2-(2-hydroxyethoxy)ethyl]-1-phenyl-2-sulfanylideneimidazol-4-yl]ethenylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid

C25H26ClN3O7S2 — CID 90836519

IUPAC3-[5-chloro-2-[2-[5-hydroxy-3-[2-(2-hydroxyethoxy)ethyl]-1-phenyl-2-sulfanylideneimidazol-4-yl]ethenylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCN1C(=C=Cc2c(O)n(-c3ccccc3)c(=S)n2CCOCCO)Oc2ccc(Cl)cc21
InChIInChI=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/h1-3,5-9,17,30-31H,4,11-16H2,(H,32,33,34)
InChIKeyFLWMWASWZNCARD-UHFFFAOYSA-N
MW580.08 g/mol
LogP4.01
Rot. Bonds11

About 3-[5-chloro-2-[2-[5-hydroxy-3-[2-(2-hydroxyethoxy)ethyl]-1-phenyl-2-sulfanylideneimidazol-4-yl]ethenylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid

3-[5-chloro-2-[2-[5-hydroxy-3-[2-(2-hydroxyethoxy)ethyl]-1-phenyl-2-sulfanylideneimidazol-4-yl]ethenylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid (PubChem CID 90836519) has the molecular formula C25H26ClN3O7S2 and a molecular weight of 580.08 g/mol. Its IUPAC name is 3-[5-chloro-2-[2-[5-hydroxy-3-[2-(2-hydroxyethoxy)ethyl]-1-phenyl-2-sulfanylideneimidazol-4-yl]ethenylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[5-chloro-2-[2-[5-hydroxy-3-[2-(2-hydroxyethoxy)ethyl]-1-phenyl-2-sulfanylideneimidazol-4-yl]ethenylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
PubChem CID90836519
Molecular FormulaC25H26ClN3O7S2
Molecular Weight580.08 g/mol
Exact Mass579.09
IUPAC Name3-[5-chloro-2-[2-[5-hydroxy-3-[2-(2-hydroxyethoxy)ethyl]-1-phenyl-2-sulfanylideneimidazol-4-yl]ethenylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCN1C(=C=Cc2c(O)n(-c3ccccc3)c(=S)n2CCOCCO)Oc2ccc(Cl)cc21
InChIInChI=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/h1-3,5-9,17,30-31H,4,11-16H2,(H,32,33,34)
InChIKeyFLWMWASWZNCARD-UHFFFAOYSA-N
XLogP4.01
TPSA126.39 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.08
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[2-[5-hydroxy-3-[2-(2-hydroxyethoxy)ethyl]-1-phenyl-2-sulfanylideneimidazol-4-yl]ethenylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[5-chloro-2-[2-[5-hydroxy-3-[2-(2-hydroxyethoxy)ethyl]-1-phenyl-2-sulfanylideneimidazol-4-yl]ethenylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid (CID 90836519) is 3-[5-chloro-2-[2-[5-hydroxy-3-[2-(2-hydroxyethoxy)ethyl]-1-phenyl-2-sulfanylideneimidazol-4-yl]ethenylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[5-chloro-2-[2-[5-hydroxy-3-[2-(2-hydroxyethoxy)ethyl]-1-phenyl-2-sulfanylideneimidazol-4-yl]ethenylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[5-chloro-2-[2-[5-hydroxy-3-[2-(2-hydroxyethoxy)ethyl]-1-phenyl-2-sulfanylideneimidazol-4-yl]ethenylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid is O=S(=O)(O)CCCN1C(=C=Cc2c(O)n(-c3ccccc3)c(=S)n2CCOCCO)Oc2ccc(Cl)cc21.
What is the InChIKey of 3-[5-chloro-2-[2-[5-hydroxy-3-[2-(2-hydroxyethoxy)ethyl]-1-phenyl-2-sulfanylideneimidazol-4-yl]ethenylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?
The InChIKey is FLWMWASWZNCARD-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/h1-3,5-9,17,30-31H,4,11-16H2,(H,32,33,34).
What are the key properties of 3-[5-chloro-2-[2-[5-hydroxy-3-[2-(2-hydroxyethoxy)ethyl]-1-phenyl-2-sulfanylideneimidazol-4-yl]ethenylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?
3-[5-chloro-2-[2-[5-hydroxy-3-[2-(2-hydroxyethoxy)ethyl]-1-phenyl-2-sulfanylideneimidazol-4-yl]ethenylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid has a molecular weight of 580.08 g/mol, XLogP of 4.01, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-[2-[5-hydroxy-3-[2-(2-hydroxyethoxy)ethyl]-1-phenyl-2-sulfanylideneimidazol-4-yl]ethenylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 90836519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).