6-benzyl-3-(chloromethyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole;hydrochloride

C13H14Cl2N2S — CID 155166793

IUPAC6-benzyl-3-(chloromethyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole;hydrochloride
SMILESCl.ClCC1=CSC2=NC(Cc3ccccc3)CN12
InChIInChI=1S/C13H13ClN2S.ClH/c14-7-12-9-17-13-15-11(8-16(12)13)6-10-4-2-1-3-5-10;/h1-5,9,11H,6-8H2;1H
InChIKeyTXKKKJINEIAOMU-UHFFFAOYSA-N
MW301.24 g/mol
LogP3.52
Rot. Bonds3

About 6-benzyl-3-(chloromethyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole;hydrochloride

6-benzyl-3-(chloromethyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole;hydrochloride (PubChem CID 155166793) has the molecular formula C13H14Cl2N2S and a molecular weight of 301.24 g/mol. Its IUPAC name is 6-benzyl-3-(chloromethyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole;hydrochloride.

Molecular Properties

Compound Name6-benzyl-3-(chloromethyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole;hydrochloride
PubChem CID155166793
Molecular FormulaC13H14Cl2N2S
Molecular Weight301.24 g/mol
Exact Mass300.03
IUPAC Name6-benzyl-3-(chloromethyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole;hydrochloride
SMILESCl.ClCC1=CSC2=NC(Cc3ccccc3)CN12
InChIInChI=1S/C13H13ClN2S.ClH/c14-7-12-9-17-13-15-11(8-16(12)13)6-10-4-2-1-3-5-10;/h1-5,9,11H,6-8H2;1H
InChIKeyTXKKKJINEIAOMU-UHFFFAOYSA-N
XLogP3.52
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.24
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(chloromethyl)-6-[(3-methylphenyl)methyl]-5,6-dihydroimidazo[2,1-b][1,3]thiazole
CID 169005355
3-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-6-benzyl-5,6-dihydroimidazo[2,1-b][1,3]thiazole;dihydrochloride
CID 162532376
6-benzyl-3-[(4,4-dimethyl-1H-quinazolin-2-yl)sulfanylmethyl]-5,6-dihydroimidazo[2,1-b][1,3]thiazole;dihydrochloride
CID 169005267
3-(chloromethyl)-6-(4-chlorophenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole;hydrochloride
CID 169004875
2-[(4S)-4-benzyl-1-phenyl-4,5-dihydroimidazol-2-yl]aniline
CID 156775599
azane;1,2,4-tribenzyl-4,5-dihydroimidazole
CID 175325787
[(4S)-4-benzyl-1-methyl-4,5-dihydroimidazol-2-yl]methanediol
CID 91584546
(4S)-4-benzyl-2-[3-[(4S)-4-benzyl-1-(4-methylphenyl)-4,5-dihydroimidazol-2-yl]phenyl]-1-(4-methylphenyl)-4,5-dihydroimidazole
CID 102382995
(2R)-2-benzyl-5-[(2R)-2-benzyl-3,4-dihydro-2H-pyrrol-5-yl]-3,4-dihydro-2H-pyrrole
CID 100922703
(7R)-7-benzyl-2-bromo-5-ethyl-3-[(4-hydroxyphenyl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one
CID 11547485
(4S)-4-benzyl-2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-4,5-dihydro-1,3-oxazole
CID 697622
(4S)-4-benzyl-N,1-di(propan-2-yl)-4,5-dihydroimidazol-2-amine
CID 10658971

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-3-(chloromethyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole;hydrochloride?
The IUPAC name of 6-benzyl-3-(chloromethyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole;hydrochloride (CID 155166793) is 6-benzyl-3-(chloromethyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole;hydrochloride.
What is the SMILES notation for 6-benzyl-3-(chloromethyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole;hydrochloride?
The canonical SMILES for 6-benzyl-3-(chloromethyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole;hydrochloride is Cl.ClCC1=CSC2=NC(Cc3ccccc3)CN12.
What is the InChIKey of 6-benzyl-3-(chloromethyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole;hydrochloride?
The InChIKey is TXKKKJINEIAOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2S.ClH/c14-7-12-9-17-13-15-11(8-16(12)13)6-10-4-2-1-3-5-10;/h1-5,9,11H,6-8H2;1H.
What are the key properties of 6-benzyl-3-(chloromethyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole;hydrochloride?
6-benzyl-3-(chloromethyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole;hydrochloride has a molecular weight of 301.24 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3-(chloromethyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole;hydrochloride is sourced from PubChem (CID 155166793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).