2-[2-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]ethanol

C23H24ClN3O2S — CID 59786404

IUPAC2-[2-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]ethanol
SMILESCC(C)COc1ccc(Cl)cc1Cc1nc(-c2nc3ccc(CCO)cc3[nH]2)cs1
InChIInChI=1S/C23H24ClN3O2S/c1-14(2)12-29-21-6-4-17(24)10-16(21)11-22-25-20(13-30-22)23-26-18-5-3-15(7-8-28)9-19(18)27-23/h3-6,9-10,13-14,28H,7-8,11-12H2,1-2H3,(H,26,27)
InChIKeyYVKKANAZXJJTQI-UHFFFAOYSA-N
MW441.98 g/mol
LogP5.50
Rot. Bonds8

About 2-[2-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]ethanol

2-[2-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]ethanol (PubChem CID 59786404) has the molecular formula C23H24ClN3O2S and a molecular weight of 441.98 g/mol. Its IUPAC name is 2-[2-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]ethanol.

Molecular Properties

Compound Name2-[2-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]ethanol
PubChem CID59786404
Molecular FormulaC23H24ClN3O2S
Molecular Weight441.98 g/mol
Exact Mass441.13
IUPAC Name2-[2-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]ethanol
SMILESCC(C)COc1ccc(Cl)cc1Cc1nc(-c2nc3ccc(CCO)cc3[nH]2)cs1
InChIInChI=1S/C23H24ClN3O2S/c1-14(2)12-29-21-6-4-17(24)10-16(21)11-22-25-20(13-30-22)23-26-18-5-3-15(7-8-28)9-19(18)27-23/h3-6,9-10,13-14,28H,7-8,11-12H2,1-2H3,(H,26,27)
InChIKeyYVKKANAZXJJTQI-UHFFFAOYSA-N
XLogP5.50
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.98
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]-N,N-dimethylmethanamine;hydrochloride
CID 69322666
2-[2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-3H-benzimidazol-5-yl]-N,N-dimethylethanamine;dihydrochloride
CID 69241633
2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1,3-thiazole;hydrochloride
CID 69320765
2-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-1,3-oxazol-4-yl]-3H-benzimidazole-5-carbaldehyde
CID 59786349
2-[2-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-4-yl]-3H-benzimidazol-5-yl]ethanamine;dihydrochloride
CID 68908197
[4-(6-chloro-1H-benzimidazol-2-yl)-1,3-thiazol-2-yl]methanamine
CID 66380670
2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(piperidin-1-ylmethyl)-1H-benzimidazole;dihydrochloride
CID 69242772
(6-bromo-1H-benzimidazol-2-yl)-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]methanone;hydrochloride
CID 15605585
2-(2-propan-2-yl-3H-benzimidazol-5-yl)ethanol
CID 82491889
2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-(5-pyrrolidin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1,3-thiazole
CID 59786289
2-[5-chloro-2-(2-methylpropoxy)phenyl]ethanamine
CID 60905190
2-(bromomethyl)-4-chloro-1-(2-methylpropoxy)benzene
CID 43142000

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]ethanol?
The IUPAC name of 2-[2-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]ethanol (CID 59786404) is 2-[2-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]ethanol.
What is the SMILES notation for 2-[2-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]ethanol?
The canonical SMILES for 2-[2-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]ethanol is CC(C)COc1ccc(Cl)cc1Cc1nc(-c2nc3ccc(CCO)cc3[nH]2)cs1.
What is the InChIKey of 2-[2-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]ethanol?
The InChIKey is YVKKANAZXJJTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O2S/c1-14(2)12-29-21-6-4-17(24)10-16(21)11-22-25-20(13-30-22)23-26-18-5-3-15(7-8-28)9-19(18)27-23/h3-6,9-10,13-14,28H,7-8,11-12H2,1-2H3,(H,26,27).
What are the key properties of 2-[2-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]ethanol?
2-[2-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]ethanol has a molecular weight of 441.98 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]ethanol is sourced from PubChem (CID 59786404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).