zinc 3-(1H-benzimidazol-2-yl)-3-sulfidocarbonylpentanoate

C13H12N2O3SZn — CID 88711749

IUPACzinc 3-(1H-benzimidazol-2-yl)-3-sulfidocarbonylpentanoate
SMILESCCC(CC(=O)[O-])(C(=O)[S-])c1nc2ccccc2[nH]1.[Zn+2]
InChIInChI=1S/C13H14N2O3S.Zn/c1-2-13(12(18)19,7-10(16)17)11-14-8-5-3-4-6-9(8)15-11;/h3-6H,2,7H2,1H3,(H,14,15)(H,16,17)(H,18,19);/q;+2/p-2
InChIKeyMPZKKMXBWXUDSI-UHFFFAOYSA-L
MW341.71 g/mol
LogP0.42
Rot. Bonds5

About zinc 3-(1H-benzimidazol-2-yl)-3-sulfidocarbonylpentanoate

zinc 3-(1H-benzimidazol-2-yl)-3-sulfidocarbonylpentanoate (PubChem CID 88711749) has the molecular formula C13H12N2O3SZn and a molecular weight of 341.71 g/mol. Its IUPAC name is zinc 3-(1H-benzimidazol-2-yl)-3-sulfidocarbonylpentanoate.

Molecular Properties

Compound Namezinc 3-(1H-benzimidazol-2-yl)-3-sulfidocarbonylpentanoate
PubChem CID88711749
Molecular FormulaC13H12N2O3SZn
Molecular Weight341.71 g/mol
Exact Mass339.99
IUPAC Namezinc 3-(1H-benzimidazol-2-yl)-3-sulfidocarbonylpentanoate
SMILESCCC(CC(=O)[O-])(C(=O)[S-])c1nc2ccccc2[nH]1.[Zn+2]
InChIInChI=1S/C13H14N2O3S.Zn/c1-2-13(12(18)19,7-10(16)17)11-14-8-5-3-4-6-9(8)15-11;/h3-6H,2,7H2,1H3,(H,14,15)(H,16,17)(H,18,19);/q;+2/p-2
InChIKeyMPZKKMXBWXUDSI-UHFFFAOYSA-L
XLogP0.42
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.71
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of zinc 3-(1H-benzimidazol-2-yl)-3-sulfidocarbonylpentanoate?
The IUPAC name of zinc 3-(1H-benzimidazol-2-yl)-3-sulfidocarbonylpentanoate (CID 88711749) is zinc 3-(1H-benzimidazol-2-yl)-3-sulfidocarbonylpentanoate.
What is the SMILES notation for zinc 3-(1H-benzimidazol-2-yl)-3-sulfidocarbonylpentanoate?
The canonical SMILES for zinc 3-(1H-benzimidazol-2-yl)-3-sulfidocarbonylpentanoate is CCC(CC(=O)[O-])(C(=O)[S-])c1nc2ccccc2[nH]1.[Zn+2].
What is the InChIKey of zinc 3-(1H-benzimidazol-2-yl)-3-sulfidocarbonylpentanoate?
The InChIKey is MPZKKMXBWXUDSI-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H14N2O3S.Zn/c1-2-13(12(18)19,7-10(16)17)11-14-8-5-3-4-6-9(8)15-11;/h3-6H,2,7H2,1H3,(H,14,15)(H,16,17)(H,18,19);/q;+2/p-2.
What are the key properties of zinc 3-(1H-benzimidazol-2-yl)-3-sulfidocarbonylpentanoate?
zinc 3-(1H-benzimidazol-2-yl)-3-sulfidocarbonylpentanoate has a molecular weight of 341.71 g/mol, XLogP of 0.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 3-(1H-benzimidazol-2-yl)-3-sulfidocarbonylpentanoate is sourced from PubChem (CID 88711749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).