2-[2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-methylbenzimidazol-1-yl]acetic acid

C18H17ClN2O3S — CID 69314940

IUPAC2-[2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-methylbenzimidazol-1-yl]acetic acid
SMILESCc1ccc2c(c1)nc(SCCOc1ccc(Cl)cc1)n2CC(=O)O
InChIInChI=1S/C18H17ClN2O3S/c1-12-2-7-16-15(10-12)20-18(21(16)11-17(22)23)25-9-8-24-14-5-3-13(19)4-6-14/h2-7,10H,8-9,11H2,1H3,(H,22,23)
InChIKeyKRZLFXSNBYTVQN-UHFFFAOYSA-N
MW376.87 g/mol
LogP4.25
Rot. Bonds7

About 2-[2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-methylbenzimidazol-1-yl]acetic acid

2-[2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-methylbenzimidazol-1-yl]acetic acid (PubChem CID 69314940) has the molecular formula C18H17ClN2O3S and a molecular weight of 376.87 g/mol. Its IUPAC name is 2-[2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-methylbenzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-methylbenzimidazol-1-yl]acetic acid
PubChem CID69314940
Molecular FormulaC18H17ClN2O3S
Molecular Weight376.87 g/mol
Exact Mass376.06
IUPAC Name2-[2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-methylbenzimidazol-1-yl]acetic acid
SMILESCc1ccc2c(c1)nc(SCCOc1ccc(Cl)cc1)n2CC(=O)O
InChIInChI=1S/C18H17ClN2O3S/c1-12-2-7-16-15(10-12)20-18(21(16)11-17(22)23)25-9-8-24-14-5-3-13(19)4-6-14/h2-7,10H,8-9,11H2,1H3,(H,22,23)
InChIKeyKRZLFXSNBYTVQN-UHFFFAOYSA-N
XLogP4.25
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.87
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(4-chlorophenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate
CID 7000527
3-[2-[2-(4-chlorophenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid
CID 2856865
2-[1-(2-amino-2-oxoethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 43661232
N-tert-butyl-2-[2-[2-(4-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetamide
CID 17028010
2-[2-(4-chlorophenoxy)ethylsulfanyl]-1-[2-(4-methoxyphenoxy)ethyl]benzimidazole
CID 2772456
ethyl 1-ethyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]benzimidazole-5-carboxylate
CID 7845699
3-[2-[2-(4-methoxyphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid
CID 2772727
2-[5-methyl-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 104763079
2-[1-(2,2-difluoroethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 115407781
2-[1-(2,3-dimethylbutyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 64599412
2-(2-ethyl-5-methylbenzimidazol-1-yl)acetic acid
CID 84786090
N-cyclopropyl-2-[2-[2-(3-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetamide
CID 17028049

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-methylbenzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-methylbenzimidazol-1-yl]acetic acid (CID 69314940) is 2-[2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-methylbenzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-methylbenzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-methylbenzimidazol-1-yl]acetic acid is Cc1ccc2c(c1)nc(SCCOc1ccc(Cl)cc1)n2CC(=O)O.
What is the InChIKey of 2-[2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-methylbenzimidazol-1-yl]acetic acid?
The InChIKey is KRZLFXSNBYTVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3S/c1-12-2-7-16-15(10-12)20-18(21(16)11-17(22)23)25-9-8-24-14-5-3-13(19)4-6-14/h2-7,10H,8-9,11H2,1H3,(H,22,23).
What are the key properties of 2-[2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-methylbenzimidazol-1-yl]acetic acid?
2-[2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-methylbenzimidazol-1-yl]acetic acid has a molecular weight of 376.87 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-methylbenzimidazol-1-yl]acetic acid is sourced from PubChem (CID 69314940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).