2-(isoquinolin-2-ium-2-ylmethyl)-1,3-benzothiazole iodide

C17H13IN2S — CID 134086747

IUPAC2-(isoquinolin-2-ium-2-ylmethyl)-1,3-benzothiazole iodide
SMILES[I-].c1ccc2c[n+](Cc3nc4ccccc4s3)ccc2c1
InChIInChI=1S/C17H13N2S.HI/c1-2-6-14-11-19(10-9-13(14)5-1)12-17-18-15-7-3-4-8-16(15)20-17;/h1-11H,12H2;1H/q+1;/p-1
InChIKeyHXBFFPAHLZKWGO-UHFFFAOYSA-M
MW404.28 g/mol
LogP0.79
Rot. Bonds2

About 2-(isoquinolin-2-ium-2-ylmethyl)-1,3-benzothiazole iodide

2-(isoquinolin-2-ium-2-ylmethyl)-1,3-benzothiazole iodide (PubChem CID 134086747) has the molecular formula C17H13IN2S and a molecular weight of 404.28 g/mol. Its IUPAC name is 2-(isoquinolin-2-ium-2-ylmethyl)-1,3-benzothiazole iodide.

Molecular Properties

Compound Name2-(isoquinolin-2-ium-2-ylmethyl)-1,3-benzothiazole iodide
PubChem CID134086747
Molecular FormulaC17H13IN2S
Molecular Weight404.28 g/mol
Exact Mass403.98
IUPAC Name2-(isoquinolin-2-ium-2-ylmethyl)-1,3-benzothiazole iodide
SMILES[I-].c1ccc2c[n+](Cc3nc4ccccc4s3)ccc2c1
InChIInChI=1S/C17H13N2S.HI/c1-2-6-14-11-19(10-9-13(14)5-1)12-17-18-15-7-3-4-8-16(15)20-17;/h1-11H,12H2;1H/q+1;/p-1
InChIKeyHXBFFPAHLZKWGO-UHFFFAOYSA-M
XLogP0.79
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.28
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-1,3-benzothiazole
CID 123878265
2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943
2-[(6-methylquinolin-1-ium-1-yl)methyl]-1,3-benzothiazole
CID 134086750
1,3-benzothiazol-2-ylmethanesulfonamide
CID 79818870
2-[1,3-benzothiazol-2-ylsulfonyl(dideuterio)methyl]-1,3-benzothiazole
CID 56955628
2-prop-2-ynyl-1,3-benzothiazole
CID 79818504
3-(1,3-benzothiazol-2-ylmethyl)pentan-3-amine
CID 79818843
1,3-benzothiazol-2-ylmethyl(diethoxy)phosphane
CID 118336965
N-[2-(1,3-benzothiazol-2-yl)ethyl]naphthalene-2-sulfonamide
CID 9190734
lithium 2-propyl-1,3-benzothiazole
CID 134890790
2-[[2-[3-(1,3-benzothiazol-2-yl)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]methyl]phenol
CID 54260021
N-(1,3-benzothiazol-2-ylmethyl)methanesulfonamide
CID 60681450

Frequently Asked Questions

What is the IUPAC name of 2-(isoquinolin-2-ium-2-ylmethyl)-1,3-benzothiazole iodide?
The IUPAC name of 2-(isoquinolin-2-ium-2-ylmethyl)-1,3-benzothiazole iodide (CID 134086747) is 2-(isoquinolin-2-ium-2-ylmethyl)-1,3-benzothiazole iodide.
What is the SMILES notation for 2-(isoquinolin-2-ium-2-ylmethyl)-1,3-benzothiazole iodide?
The canonical SMILES for 2-(isoquinolin-2-ium-2-ylmethyl)-1,3-benzothiazole iodide is [I-].c1ccc2c[n+](Cc3nc4ccccc4s3)ccc2c1.
What is the InChIKey of 2-(isoquinolin-2-ium-2-ylmethyl)-1,3-benzothiazole iodide?
The InChIKey is HXBFFPAHLZKWGO-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H13N2S.HI/c1-2-6-14-11-19(10-9-13(14)5-1)12-17-18-15-7-3-4-8-16(15)20-17;/h1-11H,12H2;1H/q+1;/p-1.
What are the key properties of 2-(isoquinolin-2-ium-2-ylmethyl)-1,3-benzothiazole iodide?
2-(isoquinolin-2-ium-2-ylmethyl)-1,3-benzothiazole iodide has a molecular weight of 404.28 g/mol, XLogP of 0.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(isoquinolin-2-ium-2-ylmethyl)-1,3-benzothiazole iodide is sourced from PubChem (CID 134086747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).