3-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanoate;hydroiodide

C11H11ClINO2S — CID 171376076

IUPAC3-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanoate;hydroiodide
SMILESCc1sc2ccc(Cl)cc2[n+]1CCC(=O)[O-].I
InChIInChI=1S/C11H10ClNO2S.HI/c1-7-13(5-4-11(14)15)9-6-8(12)2-3-10(9)16-7;/h2-3,6H,4-5H2,1H3;1H
InChIKeyUWVQCNULHDOQKE-UHFFFAOYSA-N
MW383.64 g/mol
LogP1.91
Rot. Bonds3

About 3-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanoate;hydroiodide

3-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanoate;hydroiodide (PubChem CID 171376076) has the molecular formula C11H11ClINO2S and a molecular weight of 383.64 g/mol. Its IUPAC name is 3-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanoate;hydroiodide.

Molecular Properties

Compound Name3-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanoate;hydroiodide
PubChem CID171376076
Molecular FormulaC11H11ClINO2S
Molecular Weight383.64 g/mol
Exact Mass382.92
IUPAC Name3-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanoate;hydroiodide
SMILESCc1sc2ccc(Cl)cc2[n+]1CCC(=O)[O-].I
InChIInChI=1S/C11H10ClNO2S.HI/c1-7-13(5-4-11(14)15)9-6-8(12)2-3-10(9)16-7;/h2-3,6H,4-5H2,1H3;1H
InChIKeyUWVQCNULHDOQKE-UHFFFAOYSA-N
XLogP1.91
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.64
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanoate;hydroiodide?
The IUPAC name of 3-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanoate;hydroiodide (CID 171376076) is 3-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanoate;hydroiodide.
What is the SMILES notation for 3-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanoate;hydroiodide?
The canonical SMILES for 3-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanoate;hydroiodide is Cc1sc2ccc(Cl)cc2[n+]1CCC(=O)[O-].I.
What is the InChIKey of 3-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanoate;hydroiodide?
The InChIKey is UWVQCNULHDOQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2S.HI/c1-7-13(5-4-11(14)15)9-6-8(12)2-3-10(9)16-7;/h2-3,6H,4-5H2,1H3;1H.
What are the key properties of 3-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanoate;hydroiodide?
3-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanoate;hydroiodide has a molecular weight of 383.64 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanoate;hydroiodide is sourced from PubChem (CID 171376076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).