5-(chloromethyl)-6-(3,4-dimethoxypyrrolidin-1-yl)imidazo[2,1-b][1,3]thiazole

C12H16ClN3O2S — CID 103535533

IUPAC5-(chloromethyl)-6-(3,4-dimethoxypyrrolidin-1-yl)imidazo[2,1-b][1,3]thiazole
SMILESCOC1CN(c2nc3sccn3c2CCl)CC1OC
InChIInChI=1S/C12H16ClN3O2S/c1-17-9-6-15(7-10(9)18-2)11-8(5-13)16-3-4-19-12(16)14-11/h3-4,9-10H,5-7H2,1-2H3
InChIKeyFLBYOOODOQNUQO-UHFFFAOYSA-N
MW301.80 g/mol
LogP1.98
Rot. Bonds4

About 5-(chloromethyl)-6-(3,4-dimethoxypyrrolidin-1-yl)imidazo[2,1-b][1,3]thiazole

5-(chloromethyl)-6-(3,4-dimethoxypyrrolidin-1-yl)imidazo[2,1-b][1,3]thiazole (PubChem CID 103535533) has the molecular formula C12H16ClN3O2S and a molecular weight of 301.80 g/mol. Its IUPAC name is 5-(chloromethyl)-6-(3,4-dimethoxypyrrolidin-1-yl)imidazo[2,1-b][1,3]thiazole.

Molecular Properties

Compound Name5-(chloromethyl)-6-(3,4-dimethoxypyrrolidin-1-yl)imidazo[2,1-b][1,3]thiazole
PubChem CID103535533
Molecular FormulaC12H16ClN3O2S
Molecular Weight301.80 g/mol
Exact Mass301.07
IUPAC Name5-(chloromethyl)-6-(3,4-dimethoxypyrrolidin-1-yl)imidazo[2,1-b][1,3]thiazole
SMILESCOC1CN(c2nc3sccn3c2CCl)CC1OC
InChIInChI=1S/C12H16ClN3O2S/c1-17-9-6-15(7-10(9)18-2)11-8(5-13)16-3-4-19-12(16)14-11/h3-4,9-10H,5-7H2,1-2H3
InChIKeyFLBYOOODOQNUQO-UHFFFAOYSA-N
XLogP1.98
TPSA39.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(chloromethyl)-6-(3-methoxypiperidin-1-yl)imidazo[2,1-b][1,3]thiazole
CID 102965868
1-[6-(3-methoxy-4-methylpiperidin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-methylmethanamine
CID 102961269
5-(chloromethyl)-6-(4-methylazepan-1-yl)imidazo[2,1-b][1,3]thiazole
CID 63623554
4-[5-(chloromethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-2-methyl-1,4-oxazepane
CID 62972339
5-(chloromethyl)-6-(3-methoxy-3-methylpiperidin-1-yl)imidazo[2,1-b][1,3]thiazole
CID 107393585
4-[5-(chloromethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-1,4-thiazinane 1-oxide
CID 54977364
4-[5-(chloromethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-2,5-dimethylmorpholine
CID 43544828
2-[6-(3,4-dimethylpyrrolidin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]ethanamine
CID 79183495
5-(chloromethyl)-6-(3-phenylpyrrolidin-1-yl)imidazo[2,1-b][1,3]thiazole
CID 62131580
5-(bromomethyl)-6-[3-(methoxymethyl)pyrrolidin-1-yl]imidazo[2,1-b][1,3]thiazole
CID 107084069
1-[5-[(2-methoxyethylamino)methyl]imidazo[2,1-b][1,3]thiazol-6-yl]pyrrolidine-3,4-diol
CID 106670393
N-[[6-(3,4-dimethylpyrrolidin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]ethanamine
CID 79188181

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-6-(3,4-dimethoxypyrrolidin-1-yl)imidazo[2,1-b][1,3]thiazole?
The IUPAC name of 5-(chloromethyl)-6-(3,4-dimethoxypyrrolidin-1-yl)imidazo[2,1-b][1,3]thiazole (CID 103535533) is 5-(chloromethyl)-6-(3,4-dimethoxypyrrolidin-1-yl)imidazo[2,1-b][1,3]thiazole.
What is the SMILES notation for 5-(chloromethyl)-6-(3,4-dimethoxypyrrolidin-1-yl)imidazo[2,1-b][1,3]thiazole?
The canonical SMILES for 5-(chloromethyl)-6-(3,4-dimethoxypyrrolidin-1-yl)imidazo[2,1-b][1,3]thiazole is COC1CN(c2nc3sccn3c2CCl)CC1OC.
What is the InChIKey of 5-(chloromethyl)-6-(3,4-dimethoxypyrrolidin-1-yl)imidazo[2,1-b][1,3]thiazole?
The InChIKey is FLBYOOODOQNUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2S/c1-17-9-6-15(7-10(9)18-2)11-8(5-13)16-3-4-19-12(16)14-11/h3-4,9-10H,5-7H2,1-2H3.
What are the key properties of 5-(chloromethyl)-6-(3,4-dimethoxypyrrolidin-1-yl)imidazo[2,1-b][1,3]thiazole?
5-(chloromethyl)-6-(3,4-dimethoxypyrrolidin-1-yl)imidazo[2,1-b][1,3]thiazole has a molecular weight of 301.80 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-6-(3,4-dimethoxypyrrolidin-1-yl)imidazo[2,1-b][1,3]thiazole is sourced from PubChem (CID 103535533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).