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

C23H25ClN4O7S2 — CID 54465370

IUPAC4-[5-chloro-2-[3-[2-(1-hydroxyethoxy)ethyl]-5-oxo-1-pyridin-2-yl-2-sulfanylideneimidazolidin-4-ylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid
SMILESCC(O)OCCN1C(=S)N(c2ccccn2)C(=O)C1=C1Oc2ccc(Cl)cc2N1CCCCS(=O)(=O)O
InChIInChI=1S/C23H25ClN4O7S2/c1-15(29)34-12-11-27-20(21(30)28(23(27)36)19-6-2-3-9-25-19)22-26(10-4-5-13-37(31,32)33)17-14-16(24)7-8-18(17)35-22/h2-3,6-9,14-15,29H,4-5,10-13H2,1H3,(H,31,32,33)
InChIKeyXELNOKNPCOLOPP-UHFFFAOYSA-N
MW569.06 g/mol
LogP2.76
Rot. Bonds10

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

4-[5-chloro-2-[3-[2-(1-hydroxyethoxy)ethyl]-5-oxo-1-pyridin-2-yl-2-sulfanylideneimidazolidin-4-ylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid (PubChem CID 54465370) has the molecular formula C23H25ClN4O7S2 and a molecular weight of 569.06 g/mol. Its IUPAC name is 4-[5-chloro-2-[3-[2-(1-hydroxyethoxy)ethyl]-5-oxo-1-pyridin-2-yl-2-sulfanylideneimidazolidin-4-ylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[5-chloro-2-[3-[2-(1-hydroxyethoxy)ethyl]-5-oxo-1-pyridin-2-yl-2-sulfanylideneimidazolidin-4-ylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid
PubChem CID54465370
Molecular FormulaC23H25ClN4O7S2
Molecular Weight569.06 g/mol
Exact Mass568.09
IUPAC Name4-[5-chloro-2-[3-[2-(1-hydroxyethoxy)ethyl]-5-oxo-1-pyridin-2-yl-2-sulfanylideneimidazolidin-4-ylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid
SMILESCC(O)OCCN1C(=S)N(c2ccccn2)C(=O)C1=C1Oc2ccc(Cl)cc2N1CCCCS(=O)(=O)O
InChIInChI=1S/C23H25ClN4O7S2/c1-15(29)34-12-11-27-20(21(30)28(23(27)36)19-6-2-3-9-25-19)22-26(10-4-5-13-37(31,32)33)17-14-16(24)7-8-18(17)35-22/h2-3,6-9,14-15,29H,4-5,10-13H2,1H3,(H,31,32,33)
InChIKeyXELNOKNPCOLOPP-UHFFFAOYSA-N
XLogP2.76
TPSA132.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.06
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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'}

Analyze 4-[5-chloro-2-[3-[2-(1-hydroxyethoxy)ethyl]-5-oxo-1-pyridin-2-yl-2-sulfanylideneimidazolidin-4-ylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[3-[2-(1-hydroxyethoxy)ethyl]-5-oxo-1-pyridin-2-yl-2-sulfanylideneimidazolidin-4-ylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid?
The IUPAC name of 4-[5-chloro-2-[3-[2-(1-hydroxyethoxy)ethyl]-5-oxo-1-pyridin-2-yl-2-sulfanylideneimidazolidin-4-ylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid (CID 54465370) is 4-[5-chloro-2-[3-[2-(1-hydroxyethoxy)ethyl]-5-oxo-1-pyridin-2-yl-2-sulfanylideneimidazolidin-4-ylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[5-chloro-2-[3-[2-(1-hydroxyethoxy)ethyl]-5-oxo-1-pyridin-2-yl-2-sulfanylideneimidazolidin-4-ylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[5-chloro-2-[3-[2-(1-hydroxyethoxy)ethyl]-5-oxo-1-pyridin-2-yl-2-sulfanylideneimidazolidin-4-ylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid is CC(O)OCCN1C(=S)N(c2ccccn2)C(=O)C1=C1Oc2ccc(Cl)cc2N1CCCCS(=O)(=O)O.
What is the InChIKey of 4-[5-chloro-2-[3-[2-(1-hydroxyethoxy)ethyl]-5-oxo-1-pyridin-2-yl-2-sulfanylideneimidazolidin-4-ylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid?
The InChIKey is XELNOKNPCOLOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O7S2/c1-15(29)34-12-11-27-20(21(30)28(23(27)36)19-6-2-3-9-25-19)22-26(10-4-5-13-37(31,32)33)17-14-16(24)7-8-18(17)35-22/h2-3,6-9,14-15,29H,4-5,10-13H2,1H3,(H,31,32,33).
What are the key properties of 4-[5-chloro-2-[3-[2-(1-hydroxyethoxy)ethyl]-5-oxo-1-pyridin-2-yl-2-sulfanylideneimidazolidin-4-ylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid?
4-[5-chloro-2-[3-[2-(1-hydroxyethoxy)ethyl]-5-oxo-1-pyridin-2-yl-2-sulfanylideneimidazolidin-4-ylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid has a molecular weight of 569.06 g/mol, XLogP of 2.76, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[3-[2-(1-hydroxyethoxy)ethyl]-5-oxo-1-pyridin-2-yl-2-sulfanylideneimidazolidin-4-ylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 54465370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).