1-[4-[3-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-2-hydroxypropoxy]phenyl]ethanone

C18H17ClN2O3S — CID 51223145

IUPAC1-[4-[3-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-2-hydroxypropoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCC(O)CSc2nc3ccc(Cl)cc3[nH]2)cc1
InChIInChI=1S/C18H17ClN2O3S/c1-11(22)12-2-5-15(6-3-12)24-9-14(23)10-25-18-20-16-7-4-13(19)8-17(16)21-18/h2-8,14,23H,9-10H2,1H3,(H,20,21)
InChIKeyLRCMJLBPIHETDX-UHFFFAOYSA-N
MW376.87 g/mol
LogP3.95
Rot. Bonds7

About 1-[4-[3-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-2-hydroxypropoxy]phenyl]ethanone

1-[4-[3-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-2-hydroxypropoxy]phenyl]ethanone (PubChem CID 51223145) has the molecular formula C18H17ClN2O3S and a molecular weight of 376.87 g/mol. Its IUPAC name is 1-[4-[3-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-2-hydroxypropoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-2-hydroxypropoxy]phenyl]ethanone
PubChem CID51223145
Molecular FormulaC18H17ClN2O3S
Molecular Weight376.87 g/mol
Exact Mass376.06
IUPAC Name1-[4-[3-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-2-hydroxypropoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCC(O)CSc2nc3ccc(Cl)cc3[nH]2)cc1
InChIInChI=1S/C18H17ClN2O3S/c1-11(22)12-2-5-15(6-3-12)24-9-14(23)10-25-18-20-16-7-4-13(19)8-17(16)21-18/h2-8,14,23H,9-10H2,1H3,(H,20,21)
InChIKeyLRCMJLBPIHETDX-UHFFFAOYSA-N
XLogP3.95
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.87
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropoxy]phenyl]-3-methylbutan-1-one
CID 19370558
1-[4-[3-(4-chlorophenoxy)-2-hydroxypropoxy]phenyl]ethanone
CID 11255678
1-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-3-propan-2-yloxypropan-2-ol
CID 60670681
N-(3-acetylphenyl)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 2618184
1-[4-[(2R)-2-hydroxy-3-pyridin-2-ylsulfanylpropoxy]phenyl]ethanone
CID 42108830
propan-2-yl 4-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 19061687
N-tert-butyl-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 2096673
methyl 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanoate
CID 43400753
6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hypochlorous acid
CID 159344555
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 2650215
1-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-3-butoxypropan-2-ol
CID 107263368
4-chloro-N'-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]benzohydrazide
CID 7152421

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-2-hydroxypropoxy]phenyl]ethanone?
The IUPAC name of 1-[4-[3-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-2-hydroxypropoxy]phenyl]ethanone (CID 51223145) is 1-[4-[3-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-2-hydroxypropoxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-[3-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-2-hydroxypropoxy]phenyl]ethanone?
The canonical SMILES for 1-[4-[3-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-2-hydroxypropoxy]phenyl]ethanone is CC(=O)c1ccc(OCC(O)CSc2nc3ccc(Cl)cc3[nH]2)cc1.
What is the InChIKey of 1-[4-[3-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-2-hydroxypropoxy]phenyl]ethanone?
The InChIKey is LRCMJLBPIHETDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3S/c1-11(22)12-2-5-15(6-3-12)24-9-14(23)10-25-18-20-16-7-4-13(19)8-17(16)21-18/h2-8,14,23H,9-10H2,1H3,(H,20,21).
What are the key properties of 1-[4-[3-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-2-hydroxypropoxy]phenyl]ethanone?
1-[4-[3-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-2-hydroxypropoxy]phenyl]ethanone has a molecular weight of 376.87 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-2-hydroxypropoxy]phenyl]ethanone is sourced from PubChem (CID 51223145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).