ethyl (2S)-2-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-5-oxooxolane-2-carboxylate

C16H16N2O5S — CID 42535407

IUPACethyl (2S)-2-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-5-oxooxolane-2-carboxylate
SMILESCCOC(=O)[C@@]1(C(=O)CSc2nc3ccccc3[nH]2)CCC(=O)O1
InChIInChI=1S/C16H16N2O5S/c1-2-22-14(21)16(8-7-13(20)23-16)12(19)9-24-15-17-10-5-3-4-6-11(10)18-15/h3-6H,2,7-9H2,1H3,(H,17,18)/t16-/m0/s1
InChIKeyAIPWGRFDJKTNAJ-INIZCTEOSA-N
MW348.38 g/mol
LogP1.86
Rot. Bonds6

About ethyl (2S)-2-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-5-oxooxolane-2-carboxylate

ethyl (2S)-2-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-5-oxooxolane-2-carboxylate (PubChem CID 42535407) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is ethyl (2S)-2-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-5-oxooxolane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-2-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-5-oxooxolane-2-carboxylate
PubChem CID42535407
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Nameethyl (2S)-2-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-5-oxooxolane-2-carboxylate
SMILESCCOC(=O)[C@@]1(C(=O)CSc2nc3ccccc3[nH]2)CCC(=O)O1
InChIInChI=1S/C16H16N2O5S/c1-2-22-14(21)16(8-7-13(20)23-16)12(19)9-24-15-17-10-5-3-4-6-11(10)18-15/h3-6H,2,7-9H2,1H3,(H,17,18)/t16-/m0/s1
InChIKeyAIPWGRFDJKTNAJ-INIZCTEOSA-N
XLogP1.86
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-5-oxooxolane-2-carboxylate?
The IUPAC name of ethyl (2S)-2-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-5-oxooxolane-2-carboxylate (CID 42535407) is ethyl (2S)-2-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-5-oxooxolane-2-carboxylate.
What is the SMILES notation for ethyl (2S)-2-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-5-oxooxolane-2-carboxylate?
The canonical SMILES for ethyl (2S)-2-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-5-oxooxolane-2-carboxylate is CCOC(=O)[C@@]1(C(=O)CSc2nc3ccccc3[nH]2)CCC(=O)O1.
What is the InChIKey of ethyl (2S)-2-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-5-oxooxolane-2-carboxylate?
The InChIKey is AIPWGRFDJKTNAJ-INIZCTEOSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-2-22-14(21)16(8-7-13(20)23-16)12(19)9-24-15-17-10-5-3-4-6-11(10)18-15/h3-6H,2,7-9H2,1H3,(H,17,18)/t16-/m0/s1.
What are the key properties of ethyl (2S)-2-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-5-oxooxolane-2-carboxylate?
ethyl (2S)-2-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-5-oxooxolane-2-carboxylate has a molecular weight of 348.38 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-5-oxooxolane-2-carboxylate is sourced from PubChem (CID 42535407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).