bis(1-[2-(methylsulfanylmethyl)phenyl]imidazole);oxalic acid

C24H26N4O4S2 — CID 162028325

IUPACbis(1-[2-(methylsulfanylmethyl)phenyl]imidazole);oxalic acid
SMILESCSCc1ccccc1-n1ccnc1.CSCc1ccccc1-n1ccnc1.O=C(O)C(=O)O
InChIInChI=1S/2C11H12N2S.C2H2O4/c2*1-14-8-10-4-2-3-5-11(10)13-7-6-12-9-13;3-1(4)2(5)6/h2*2-7,9H,8H2,1H3;(H,3,4)(H,5,6)
InChIKeyYVRKBGIHDPNCPP-UHFFFAOYSA-N
MW498.63 g/mol
LogP4.63
Rot. Bonds6

About bis(1-[2-(methylsulfanylmethyl)phenyl]imidazole);oxalic acid

bis(1-[2-(methylsulfanylmethyl)phenyl]imidazole);oxalic acid (PubChem CID 162028325) has the molecular formula C24H26N4O4S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is bis(1-[2-(methylsulfanylmethyl)phenyl]imidazole);oxalic acid.

Molecular Properties

Compound Namebis(1-[2-(methylsulfanylmethyl)phenyl]imidazole);oxalic acid
PubChem CID162028325
Molecular FormulaC24H26N4O4S2
Molecular Weight498.63 g/mol
Exact Mass498.14
IUPAC Namebis(1-[2-(methylsulfanylmethyl)phenyl]imidazole);oxalic acid
SMILESCSCc1ccccc1-n1ccnc1.CSCc1ccccc1-n1ccnc1.O=C(O)C(=O)O
InChIInChI=1S/2C11H12N2S.C2H2O4/c2*1-14-8-10-4-2-3-5-11(10)13-7-6-12-9-13;3-1(4)2(5)6/h2*2-7,9H,8H2,1H3;(H,3,4)(H,5,6)
InChIKeyYVRKBGIHDPNCPP-UHFFFAOYSA-N
XLogP4.63
TPSA110.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of bis(1-[2-(methylsulfanylmethyl)phenyl]imidazole);oxalic acid?
The IUPAC name of bis(1-[2-(methylsulfanylmethyl)phenyl]imidazole);oxalic acid (CID 162028325) is bis(1-[2-(methylsulfanylmethyl)phenyl]imidazole);oxalic acid.
What is the SMILES notation for bis(1-[2-(methylsulfanylmethyl)phenyl]imidazole);oxalic acid?
The canonical SMILES for bis(1-[2-(methylsulfanylmethyl)phenyl]imidazole);oxalic acid is CSCc1ccccc1-n1ccnc1.CSCc1ccccc1-n1ccnc1.O=C(O)C(=O)O.
What is the InChIKey of bis(1-[2-(methylsulfanylmethyl)phenyl]imidazole);oxalic acid?
The InChIKey is YVRKBGIHDPNCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H12N2S.C2H2O4/c2*1-14-8-10-4-2-3-5-11(10)13-7-6-12-9-13;3-1(4)2(5)6/h2*2-7,9H,8H2,1H3;(H,3,4)(H,5,6).
What are the key properties of bis(1-[2-(methylsulfanylmethyl)phenyl]imidazole);oxalic acid?
bis(1-[2-(methylsulfanylmethyl)phenyl]imidazole);oxalic acid has a molecular weight of 498.63 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[2-(methylsulfanylmethyl)phenyl]imidazole);oxalic acid is sourced from PubChem (CID 162028325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).