2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylacetic acid

C17H16N2O3S — CID 3867937

IUPAC2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCCOc1ccc(-n2c(SCC(=O)O)nc3ccccc32)cc1
InChIInChI=1S/C17H16N2O3S/c1-2-22-13-9-7-12(8-10-13)19-15-6-4-3-5-14(15)18-17(19)23-11-16(20)21/h3-10H,2,11H2,1H3,(H,20,21)
InChIKeyIXTAKYDPUFKVJJ-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.60
Rot. Bonds6

About 2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylacetic acid

2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 3867937) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylacetic acid
PubChem CID3867937
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCCOc1ccc(-n2c(SCC(=O)O)nc3ccccc32)cc1
InChIInChI=1S/C17H16N2O3S/c1-2-22-13-9-7-12(8-10-13)19-15-6-4-3-5-14(15)18-17(19)23-11-16(20)21/h3-10H,2,11H2,1H3,(H,20,21)
InChIKeyIXTAKYDPUFKVJJ-UHFFFAOYSA-N
XLogP3.60
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylacetic acid (CID 3867937) is 2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylacetic acid is CCOc1ccc(-n2c(SCC(=O)O)nc3ccccc32)cc1.
What is the InChIKey of 2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is IXTAKYDPUFKVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-2-22-13-9-7-12(8-10-13)19-15-6-4-3-5-14(15)18-17(19)23-11-16(20)21/h3-10H,2,11H2,1H3,(H,20,21).
What are the key properties of 2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylacetic acid?
2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 328.39 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 3867937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).