3-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyloxolan-2-one

C18H16N2O3S — CID 2998526

IUPAC3-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyloxolan-2-one
SMILESCOc1ccc(-n2c(SC3CCOC3=O)nc3ccccc32)cc1
InChIInChI=1S/C18H16N2O3S/c1-22-13-8-6-12(7-9-13)20-15-5-3-2-4-14(15)19-18(20)24-16-10-11-23-17(16)21/h2-9,16H,10-11H2,1H3
InChIKeyFAIZAGVFKFRNMX-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.44
Rot. Bonds4

About 3-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyloxolan-2-one

3-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyloxolan-2-one (PubChem CID 2998526) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is 3-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyloxolan-2-one.

Molecular Properties

Compound Name3-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyloxolan-2-one
PubChem CID2998526
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name3-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyloxolan-2-one
SMILESCOc1ccc(-n2c(SC3CCOC3=O)nc3ccccc32)cc1
InChIInChI=1S/C18H16N2O3S/c1-22-13-8-6-12(7-9-13)20-15-5-3-2-4-14(15)19-18(20)24-16-10-11-23-17(16)21/h2-9,16H,10-11H2,1H3
InChIKeyFAIZAGVFKFRNMX-UHFFFAOYSA-N
XLogP3.44
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyloxolan-2-one?
The IUPAC name of 3-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyloxolan-2-one (CID 2998526) is 3-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyloxolan-2-one.
What is the SMILES notation for 3-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyloxolan-2-one?
The canonical SMILES for 3-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyloxolan-2-one is COc1ccc(-n2c(SC3CCOC3=O)nc3ccccc32)cc1.
What is the InChIKey of 3-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyloxolan-2-one?
The InChIKey is FAIZAGVFKFRNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-22-13-8-6-12(7-9-13)20-15-5-3-2-4-14(15)19-18(20)24-16-10-11-23-17(16)21/h2-9,16H,10-11H2,1H3.
What are the key properties of 3-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyloxolan-2-one?
3-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyloxolan-2-one has a molecular weight of 340.40 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyloxolan-2-one is sourced from PubChem (CID 2998526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).