1-[4-[2-hydroxy-3-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropoxy]phenyl]ethanone

C21H22N2O3S — CID 51223254

IUPAC1-[4-[2-hydroxy-3-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropoxy]phenyl]ethanone
SMILESC=CCn1c(SCC(O)COc2ccc(C(C)=O)cc2)nc2ccccc21
InChIInChI=1S/C21H22N2O3S/c1-3-12-23-20-7-5-4-6-19(20)22-21(23)27-14-17(25)13-26-18-10-8-16(9-11-18)15(2)24/h3-11,17,25H,1,12-14H2,2H3
InChIKeyUBQAJBHGWZJWSY-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.96
Rot. Bonds9

About 1-[4-[2-hydroxy-3-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropoxy]phenyl]ethanone

1-[4-[2-hydroxy-3-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropoxy]phenyl]ethanone (PubChem CID 51223254) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is 1-[4-[2-hydroxy-3-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-hydroxy-3-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropoxy]phenyl]ethanone
PubChem CID51223254
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name1-[4-[2-hydroxy-3-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropoxy]phenyl]ethanone
SMILESC=CCn1c(SCC(O)COc2ccc(C(C)=O)cc2)nc2ccccc21
InChIInChI=1S/C21H22N2O3S/c1-3-12-23-20-7-5-4-6-19(20)22-21(23)27-14-17(25)13-26-18-10-8-16(9-11-18)15(2)24/h3-11,17,25H,1,12-14H2,2H3
InChIKeyUBQAJBHGWZJWSY-UHFFFAOYSA-N
XLogP3.96
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[3-(2-ethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone
CID 4294955
4-methoxy-N'-[2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetyl]benzohydrazide
CID 42089104
2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
CID 43220154
2-(2-methylprop-2-enylsulfanyl)-1-prop-2-enylbenzimidazole
CID 46731807
1-[4-[(2R)-2-hydroxy-3-pyridin-2-ylsulfanylpropoxy]phenyl]ethanone
CID 42108830
N-ethyl-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 16518005
1-[3-(4-acetylphenoxy)-2-hydroxypropyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 55536267
1-[4-[(2R)-3-(benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone
CID 799262
N-(methylcarbamoyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 4828262
N-[(4-methoxyphenyl)carbamoyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 16518067
N-[(1S)-1-phenylethyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 7251190
2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-1-prop-2-enylbenzimidazole
CID 23613754

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-hydroxy-3-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropoxy]phenyl]ethanone?
The IUPAC name of 1-[4-[2-hydroxy-3-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropoxy]phenyl]ethanone (CID 51223254) is 1-[4-[2-hydroxy-3-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropoxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-[2-hydroxy-3-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropoxy]phenyl]ethanone?
The canonical SMILES for 1-[4-[2-hydroxy-3-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropoxy]phenyl]ethanone is C=CCn1c(SCC(O)COc2ccc(C(C)=O)cc2)nc2ccccc21.
What is the InChIKey of 1-[4-[2-hydroxy-3-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropoxy]phenyl]ethanone?
The InChIKey is UBQAJBHGWZJWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-3-12-23-20-7-5-4-6-19(20)22-21(23)27-14-17(25)13-26-18-10-8-16(9-11-18)15(2)24/h3-11,17,25H,1,12-14H2,2H3.
What are the key properties of 1-[4-[2-hydroxy-3-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropoxy]phenyl]ethanone?
1-[4-[2-hydroxy-3-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropoxy]phenyl]ethanone has a molecular weight of 382.49 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-hydroxy-3-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropoxy]phenyl]ethanone is sourced from PubChem (CID 51223254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).