ethyl 2-(3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl)acetate iodide

C14H17IN2O3S — CID 2860759

IUPACethyl 2-(3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl)acetate iodide
SMILESCCOC(=O)Cn1c2[n+](c3ccccc31)CC(O)CS2.[I-]
InChIInChI=1S/C14H17N2O3S.HI/c1-2-19-13(18)8-16-12-6-4-3-5-11(12)15-7-10(17)9-20-14(15)16;/h3-6,10,17H,2,7-9H2,1H3;1H/q+1;/p-1
InChIKeySHEHLZPOTSINDW-UHFFFAOYSA-M
MW420.27 g/mol
LogP-2.04
Rot. Bonds3

About ethyl 2-(3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl)acetate iodide

ethyl 2-(3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl)acetate iodide (PubChem CID 2860759) has the molecular formula C14H17IN2O3S and a molecular weight of 420.27 g/mol. Its IUPAC name is ethyl 2-(3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl)acetate iodide.

Molecular Properties

Compound Nameethyl 2-(3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl)acetate iodide
PubChem CID2860759
Molecular FormulaC14H17IN2O3S
Molecular Weight420.27 g/mol
Exact Mass420.00
IUPAC Nameethyl 2-(3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl)acetate iodide
SMILESCCOC(=O)Cn1c2[n+](c3ccccc31)CC(O)CS2.[I-]
InChIInChI=1S/C14H17N2O3S.HI/c1-2-19-13(18)8-16-12-6-4-3-5-11(12)15-7-10(17)9-20-14(15)16;/h3-6,10,17H,2,7-9H2,1H3;1H/q+1;/p-1
InChIKeySHEHLZPOTSINDW-UHFFFAOYSA-M
XLogP-2.04
TPSA55.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.27
LogP ≤ 5-2.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl)acetate iodide?
The IUPAC name of ethyl 2-(3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl)acetate iodide (CID 2860759) is ethyl 2-(3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl)acetate iodide.
What is the SMILES notation for ethyl 2-(3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl)acetate iodide?
The canonical SMILES for ethyl 2-(3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl)acetate iodide is CCOC(=O)Cn1c2[n+](c3ccccc31)CC(O)CS2.[I-].
What is the InChIKey of ethyl 2-(3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl)acetate iodide?
The InChIKey is SHEHLZPOTSINDW-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H17N2O3S.HI/c1-2-19-13(18)8-16-12-6-4-3-5-11(12)15-7-10(17)9-20-14(15)16;/h3-6,10,17H,2,7-9H2,1H3;1H/q+1;/p-1.
What are the key properties of ethyl 2-(3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl)acetate iodide?
ethyl 2-(3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl)acetate iodide has a molecular weight of 420.27 g/mol, XLogP of -2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl)acetate iodide is sourced from PubChem (CID 2860759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).