2-[(7-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-3-yl)methyl]isoindole-1,3-dione iodide

C15H14IN3O2S — CID 665167

IUPAC2-[(7-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-3-yl)methyl]isoindole-1,3-dione iodide
SMILESCN1CC[n+]2c(CN3C(=O)c4ccccc4C3=O)csc21.[I-]
InChIInChI=1S/C15H14N3O2S.HI/c1-16-6-7-17-10(9-21-15(16)17)8-18-13(19)11-4-2-3-5-12(11)14(18)20;/h2-5,9H,6-8H2,1H3;1H/q+1;/p-1
InChIKeyWTLJUNZDLKTWRP-UHFFFAOYSA-M
MW427.27 g/mol
LogP-1.71
Rot. Bonds2

About 2-[(7-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-3-yl)methyl]isoindole-1,3-dione iodide

2-[(7-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-3-yl)methyl]isoindole-1,3-dione iodide (PubChem CID 665167) has the molecular formula C15H14IN3O2S and a molecular weight of 427.27 g/mol. Its IUPAC name is 2-[(7-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-3-yl)methyl]isoindole-1,3-dione iodide.

Molecular Properties

Compound Name2-[(7-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-3-yl)methyl]isoindole-1,3-dione iodide
PubChem CID665167
Molecular FormulaC15H14IN3O2S
Molecular Weight427.27 g/mol
Exact Mass426.99
IUPAC Name2-[(7-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-3-yl)methyl]isoindole-1,3-dione iodide
SMILESCN1CC[n+]2c(CN3C(=O)c4ccccc4C3=O)csc21.[I-]
InChIInChI=1S/C15H14N3O2S.HI/c1-16-6-7-17-10(9-21-15(16)17)8-18-13(19)11-4-2-3-5-12(11)14(18)20;/h2-5,9H,6-8H2,1H3;1H/q+1;/p-1
InChIKeyWTLJUNZDLKTWRP-UHFFFAOYSA-M
XLogP-1.71
TPSA44.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.27
LogP ≤ 5-1.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-{2-[2-(methylamino)-1,3-thiazol-4-yl]ethyl}-1H-isoindole-1,3(2H)-dione
CID 1473045
N-{4-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl]-1,3-thiazol-2-yl}acetamide
CID 1473044
2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-isoindole-1,3(2H)-dione
CID 1473461
2-{2-[4-(4-phenyl-1,3-thiazol-2-yl)-1-piperazinyl]ethyl}-1H-isoindole-1,3(2H)-dione
CID 1250551
2-[4-(2-thienyl)-1,3-thiazol-2-yl]-1H-isoindole-1,3(2H)-dione
CID 2220414
2-[2-[(4-Methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]isoindole-1,3-dione
CID 2532818
N''-{4-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl]-1,3-thiazol-2-yl}guanidine
CID 3387618
2-(4-Phenylthiazol-2-yl)isoindoline-1,3-dione
CID 2865710
2-(4-p-Tolylthiazol-2-yl)isoindoline-1,3-dione
CID 19133039
(3,4-Dimethylphenyl){4-[4-(1-pyrrolidinylmethyl)-1,3-thiazol-2-yl]piperazino}methanone
CID 53158494
2-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-2,3-dihydro-1H-isoindole-1,3-dione
CID 591843
2-[(2-amino-1,3-thiazol-4-yl)methyl]-1H-isoindole-1,3(2H)-dione
CID 762394

Frequently Asked Questions

What is the IUPAC name of 2-[(7-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-3-yl)methyl]isoindole-1,3-dione iodide?
The IUPAC name of 2-[(7-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-3-yl)methyl]isoindole-1,3-dione iodide (CID 665167) is 2-[(7-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-3-yl)methyl]isoindole-1,3-dione iodide.
What is the SMILES notation for 2-[(7-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-3-yl)methyl]isoindole-1,3-dione iodide?
The canonical SMILES for 2-[(7-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-3-yl)methyl]isoindole-1,3-dione iodide is CN1CC[n+]2c(CN3C(=O)c4ccccc4C3=O)csc21.[I-].
What is the InChIKey of 2-[(7-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-3-yl)methyl]isoindole-1,3-dione iodide?
The InChIKey is WTLJUNZDLKTWRP-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14N3O2S.HI/c1-16-6-7-17-10(9-21-15(16)17)8-18-13(19)11-4-2-3-5-12(11)14(18)20;/h2-5,9H,6-8H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-[(7-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-3-yl)methyl]isoindole-1,3-dione iodide?
2-[(7-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-3-yl)methyl]isoindole-1,3-dione iodide has a molecular weight of 427.27 g/mol, XLogP of -1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium-3-yl)methyl]isoindole-1,3-dione iodide is sourced from PubChem (CID 665167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).