2-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole

C13H13ClN4OS2 — CID 47045906

IUPAC2-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole
SMILESCSCc1nnc(SCc2nc3cc(Cl)ccc3n2C)o1
InChIInChI=1S/C13H13ClN4OS2/c1-18-10-4-3-8(14)5-9(10)15-11(18)6-21-13-17-16-12(19-13)7-20-2/h3-5H,6-7H2,1-2H3
InChIKeyIIQDVYCAJNNYTD-UHFFFAOYSA-N
MW340.86 g/mol
LogP3.77
Rot. Bonds5

About 2-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole

2-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole (PubChem CID 47045906) has the molecular formula C13H13ClN4OS2 and a molecular weight of 340.86 g/mol. Its IUPAC name is 2-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole
PubChem CID47045906
Molecular FormulaC13H13ClN4OS2
Molecular Weight340.86 g/mol
Exact Mass340.02
IUPAC Name2-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole
SMILESCSCc1nnc(SCc2nc3cc(Cl)ccc3n2C)o1
InChIInChI=1S/C13H13ClN4OS2/c1-18-10-4-3-8(14)5-9(10)15-11(18)6-21-13-17-16-12(19-13)7-20-2/h3-5H,6-7H2,1-2H3
InChIKeyIIQDVYCAJNNYTD-UHFFFAOYSA-N
XLogP3.77
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.86
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole (CID 47045906) is 2-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole is CSCc1nnc(SCc2nc3cc(Cl)ccc3n2C)o1.
What is the InChIKey of 2-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole?
The InChIKey is IIQDVYCAJNNYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4OS2/c1-18-10-4-3-8(14)5-9(10)15-11(18)6-21-13-17-16-12(19-13)7-20-2/h3-5H,6-7H2,1-2H3.
What are the key properties of 2-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole?
2-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole has a molecular weight of 340.86 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 47045906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).