4-(1H-benzimidazol-2-ylsulfanyloxy)-3,3-dibenzyl-4-oxobutanoic acid

C25H22N2O4S — CID 54546561

IUPAC4-(1H-benzimidazol-2-ylsulfanyloxy)-3,3-dibenzyl-4-oxobutanoic acid
SMILESO=C(O)CC(Cc1ccccc1)(Cc1ccccc1)C(=O)OSc1nc2ccccc2[nH]1
InChIInChI=1S/C25H22N2O4S/c28-22(29)17-25(15-18-9-3-1-4-10-18,16-19-11-5-2-6-12-19)23(30)31-32-24-26-20-13-7-8-14-21(20)27-24/h1-14H,15-17H2,(H,26,27)(H,28,29)
InChIKeyZGXREROZGKENNH-UHFFFAOYSA-N
MW446.53 g/mol
LogP5.06
Rot. Bonds9

About 4-(1H-benzimidazol-2-ylsulfanyloxy)-3,3-dibenzyl-4-oxobutanoic acid

4-(1H-benzimidazol-2-ylsulfanyloxy)-3,3-dibenzyl-4-oxobutanoic acid (PubChem CID 54546561) has the molecular formula C25H22N2O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylsulfanyloxy)-3,3-dibenzyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylsulfanyloxy)-3,3-dibenzyl-4-oxobutanoic acid
PubChem CID54546561
Molecular FormulaC25H22N2O4S
Molecular Weight446.53 g/mol
Exact Mass446.13
IUPAC Name4-(1H-benzimidazol-2-ylsulfanyloxy)-3,3-dibenzyl-4-oxobutanoic acid
SMILESO=C(O)CC(Cc1ccccc1)(Cc1ccccc1)C(=O)OSc1nc2ccccc2[nH]1
InChIInChI=1S/C25H22N2O4S/c28-22(29)17-25(15-18-9-3-1-4-10-18,16-19-11-5-2-6-12-19)23(30)31-32-24-26-20-13-7-8-14-21(20)27-24/h1-14H,15-17H2,(H,26,27)(H,28,29)
InChIKeyZGXREROZGKENNH-UHFFFAOYSA-N
XLogP5.06
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-ylsulfanyloxy)-3,3-dibenzyl-4-oxobutanoic acid?
The IUPAC name of 4-(1H-benzimidazol-2-ylsulfanyloxy)-3,3-dibenzyl-4-oxobutanoic acid (CID 54546561) is 4-(1H-benzimidazol-2-ylsulfanyloxy)-3,3-dibenzyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylsulfanyloxy)-3,3-dibenzyl-4-oxobutanoic acid?
The canonical SMILES for 4-(1H-benzimidazol-2-ylsulfanyloxy)-3,3-dibenzyl-4-oxobutanoic acid is O=C(O)CC(Cc1ccccc1)(Cc1ccccc1)C(=O)OSc1nc2ccccc2[nH]1.
What is the InChIKey of 4-(1H-benzimidazol-2-ylsulfanyloxy)-3,3-dibenzyl-4-oxobutanoic acid?
The InChIKey is ZGXREROZGKENNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4S/c28-22(29)17-25(15-18-9-3-1-4-10-18,16-19-11-5-2-6-12-19)23(30)31-32-24-26-20-13-7-8-14-21(20)27-24/h1-14H,15-17H2,(H,26,27)(H,28,29).
What are the key properties of 4-(1H-benzimidazol-2-ylsulfanyloxy)-3,3-dibenzyl-4-oxobutanoic acid?
4-(1H-benzimidazol-2-ylsulfanyloxy)-3,3-dibenzyl-4-oxobutanoic acid has a molecular weight of 446.53 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-ylsulfanyloxy)-3,3-dibenzyl-4-oxobutanoic acid is sourced from PubChem (CID 54546561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).