2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-ium-1-yl)ethoxy]ethanol;(E)-4-hydroxy-4-oxobut-2-enoate

C25H29N3O6S — CID 161172876

IUPAC2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-ium-1-yl)ethoxy]ethanol;(E)-4-hydroxy-4-oxobut-2-enoate
SMILESO=C([O-])/C=C/C(=O)O.OCCOCC[NH+]1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
InChIInChI=1S/C21H25N3O2S.C4H4O4/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21;5-3(6)1-2-4(7)8/h1-8,25H,9-16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyVRHJBWUIWQOFLF-WLHGVMLRSA-N
MW499.59 g/mol
LogP-0.18
Rot. Bonds7

About 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-ium-1-yl)ethoxy]ethanol;(E)-4-hydroxy-4-oxobut-2-enoate

2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-ium-1-yl)ethoxy]ethanol;(E)-4-hydroxy-4-oxobut-2-enoate (PubChem CID 161172876) has the molecular formula C25H29N3O6S and a molecular weight of 499.59 g/mol. Its IUPAC name is 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-ium-1-yl)ethoxy]ethanol;(E)-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Name2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-ium-1-yl)ethoxy]ethanol;(E)-4-hydroxy-4-oxobut-2-enoate
PubChem CID161172876
Molecular FormulaC25H29N3O6S
Molecular Weight499.59 g/mol
Exact Mass499.18
IUPAC Name2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-ium-1-yl)ethoxy]ethanol;(E)-4-hydroxy-4-oxobut-2-enoate
SMILESO=C([O-])/C=C/C(=O)O.OCCOCC[NH+]1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
InChIInChI=1S/C21H25N3O2S.C4H4O4/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21;5-3(6)1-2-4(7)8/h1-8,25H,9-16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyVRHJBWUIWQOFLF-WLHGVMLRSA-N
XLogP-0.18
TPSA126.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-ium-1-yl)ethoxy]ethanol;(E)-4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-ium-1-yl)ethoxy]ethanol;(E)-4-hydroxy-4-oxobut-2-enoate (CID 161172876) is 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-ium-1-yl)ethoxy]ethanol;(E)-4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-ium-1-yl)ethoxy]ethanol;(E)-4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-ium-1-yl)ethoxy]ethanol;(E)-4-hydroxy-4-oxobut-2-enoate is O=C([O-])/C=C/C(=O)O.OCCOCC[NH+]1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1.
What is the InChIKey of 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-ium-1-yl)ethoxy]ethanol;(E)-4-hydroxy-4-oxobut-2-enoate?
The InChIKey is VRHJBWUIWQOFLF-WLHGVMLRSA-N. The full InChI is InChI=1S/C21H25N3O2S.C4H4O4/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21;5-3(6)1-2-4(7)8/h1-8,25H,9-16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-ium-1-yl)ethoxy]ethanol;(E)-4-hydroxy-4-oxobut-2-enoate?
2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-ium-1-yl)ethoxy]ethanol;(E)-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 499.59 g/mol, XLogP of -0.18, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-ium-1-yl)ethoxy]ethanol;(E)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 161172876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).