2-(2-pyrrolidin-1-ium-1-ylethoxy)ethyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate chloride

C20H24ClN3O3S — CID 110174347

IUPAC2-(2-pyrrolidin-1-ium-1-ylethoxy)ethyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate chloride
SMILESO=C(OCCOCC[NH+]1CCCC1)N1c2ccccc2Sc2cccnc21.[Cl-]
InChIInChI=1S/C20H23N3O3S.ClH/c24-20(26-15-14-25-13-12-22-10-3-4-11-22)23-16-6-1-2-7-17(16)27-18-8-5-9-21-19(18)23;/h1-2,5-9H,3-4,10-15H2;1H
InChIKeyPIANKDQGVHBXIO-UHFFFAOYSA-N
MW421.95 g/mol
LogP-0.48
Rot. Bonds6

About 2-(2-pyrrolidin-1-ium-1-ylethoxy)ethyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate chloride

2-(2-pyrrolidin-1-ium-1-ylethoxy)ethyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate chloride (PubChem CID 110174347) has the molecular formula C20H24ClN3O3S and a molecular weight of 421.95 g/mol. Its IUPAC name is 2-(2-pyrrolidin-1-ium-1-ylethoxy)ethyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate chloride.

Molecular Properties

Compound Name2-(2-pyrrolidin-1-ium-1-ylethoxy)ethyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate chloride
PubChem CID110174347
Molecular FormulaC20H24ClN3O3S
Molecular Weight421.95 g/mol
Exact Mass421.12
IUPAC Name2-(2-pyrrolidin-1-ium-1-ylethoxy)ethyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate chloride
SMILESO=C(OCCOCC[NH+]1CCCC1)N1c2ccccc2Sc2cccnc21.[Cl-]
InChIInChI=1S/C20H23N3O3S.ClH/c24-20(26-15-14-25-13-12-22-10-3-4-11-22)23-16-6-1-2-7-17(16)27-18-8-5-9-21-19(18)23;/h1-2,5-9H,3-4,10-15H2;1H
InChIKeyPIANKDQGVHBXIO-UHFFFAOYSA-N
XLogP-0.48
TPSA56.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-pyrrolidin-1-ium-1-ylethoxy)ethyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate chloride?
The IUPAC name of 2-(2-pyrrolidin-1-ium-1-ylethoxy)ethyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate chloride (CID 110174347) is 2-(2-pyrrolidin-1-ium-1-ylethoxy)ethyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate chloride.
What is the SMILES notation for 2-(2-pyrrolidin-1-ium-1-ylethoxy)ethyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate chloride?
The canonical SMILES for 2-(2-pyrrolidin-1-ium-1-ylethoxy)ethyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate chloride is O=C(OCCOCC[NH+]1CCCC1)N1c2ccccc2Sc2cccnc21.[Cl-].
What is the InChIKey of 2-(2-pyrrolidin-1-ium-1-ylethoxy)ethyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate chloride?
The InChIKey is PIANKDQGVHBXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S.ClH/c24-20(26-15-14-25-13-12-22-10-3-4-11-22)23-16-6-1-2-7-17(16)27-18-8-5-9-21-19(18)23;/h1-2,5-9H,3-4,10-15H2;1H.
What are the key properties of 2-(2-pyrrolidin-1-ium-1-ylethoxy)ethyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate chloride?
2-(2-pyrrolidin-1-ium-1-ylethoxy)ethyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate chloride has a molecular weight of 421.95 g/mol, XLogP of -0.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyrrolidin-1-ium-1-ylethoxy)ethyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate chloride is sourced from PubChem (CID 110174347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).