2-(3H-benzimidazol-5-yl)-5-prop-2-enylsulfanyl-1,3,4-oxadiazole

C12H10N4OS — CID 25024286

IUPAC2-(3H-benzimidazol-5-yl)-5-prop-2-enylsulfanyl-1,3,4-oxadiazole
SMILESC=CCSc1nnc(-c2ccc3nc[nH]c3c2)o1
InChIInChI=1S/C12H10N4OS/c1-2-5-18-12-16-15-11(17-12)8-3-4-9-10(6-8)14-7-13-9/h2-4,6-7H,1,5H2,(H,13,14)
InChIKeyXVIDYGSAQLUXTC-UHFFFAOYSA-N
MW258.31 g/mol
LogP2.89
Rot. Bonds4

About 2-(3H-benzimidazol-5-yl)-5-prop-2-enylsulfanyl-1,3,4-oxadiazole

2-(3H-benzimidazol-5-yl)-5-prop-2-enylsulfanyl-1,3,4-oxadiazole (PubChem CID 25024286) has the molecular formula C12H10N4OS and a molecular weight of 258.31 g/mol. Its IUPAC name is 2-(3H-benzimidazol-5-yl)-5-prop-2-enylsulfanyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3H-benzimidazol-5-yl)-5-prop-2-enylsulfanyl-1,3,4-oxadiazole
PubChem CID25024286
Molecular FormulaC12H10N4OS
Molecular Weight258.31 g/mol
Exact Mass258.06
IUPAC Name2-(3H-benzimidazol-5-yl)-5-prop-2-enylsulfanyl-1,3,4-oxadiazole
SMILESC=CCSc1nnc(-c2ccc3nc[nH]c3c2)o1
InChIInChI=1S/C12H10N4OS/c1-2-5-18-12-16-15-11(17-12)8-3-4-9-10(6-8)14-7-13-9/h2-4,6-7H,1,5H2,(H,13,14)
InChIKeyXVIDYGSAQLUXTC-UHFFFAOYSA-N
XLogP2.89
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(3H-benzimidazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-dimethylacetamide
CID 1467867
2-[4-(difluoromethoxy)phenyl]-5-prop-2-enylsulfanyl-1,3,4-oxadiazole
CID 78765758
5-[5-(3H-benzimidazol-5-yl)-1,3,4-oxadiazol-2-yl]-2-(cyclopropylmethoxy)phenol
CID 156522416
2-prop-2-enylsulfanyl-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 2274823
[5-(3H-benzimidazol-5-yl)-1,3,4-oxadiazol-2-yl]-tetrafluoro-[fluoro(phenyl)methyl]-λ6-sulfane
CID 87280464
2-(2-methylphenyl)-5-prop-2-enylsulfanyl-1,3,4-oxadiazole
CID 84603555
1-benzyl-5-(5-prop-2-enylsulfanyl-1,3,4-oxadiazol-2-yl)pyridin-2-one
CID 2766583
2-(4-fluorophenyl)-5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazole
CID 172880471
ethane;6-ethenyl-1H-benzimidazole
CID 145471752
2-[[5-(3H-benzimidazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethane-1,1-diol
CID 146414389
6-(2-methyltetrazol-5-yl)-1H-benzimidazole
CID 91211393
4-(3H-benzimidazol-5-yl)-1H-pyridin-2-one
CID 141171310

Frequently Asked Questions

What is the IUPAC name of 2-(3H-benzimidazol-5-yl)-5-prop-2-enylsulfanyl-1,3,4-oxadiazole?
The IUPAC name of 2-(3H-benzimidazol-5-yl)-5-prop-2-enylsulfanyl-1,3,4-oxadiazole (CID 25024286) is 2-(3H-benzimidazol-5-yl)-5-prop-2-enylsulfanyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3H-benzimidazol-5-yl)-5-prop-2-enylsulfanyl-1,3,4-oxadiazole?
The canonical SMILES for 2-(3H-benzimidazol-5-yl)-5-prop-2-enylsulfanyl-1,3,4-oxadiazole is C=CCSc1nnc(-c2ccc3nc[nH]c3c2)o1.
What is the InChIKey of 2-(3H-benzimidazol-5-yl)-5-prop-2-enylsulfanyl-1,3,4-oxadiazole?
The InChIKey is XVIDYGSAQLUXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4OS/c1-2-5-18-12-16-15-11(17-12)8-3-4-9-10(6-8)14-7-13-9/h2-4,6-7H,1,5H2,(H,13,14).
What are the key properties of 2-(3H-benzimidazol-5-yl)-5-prop-2-enylsulfanyl-1,3,4-oxadiazole?
2-(3H-benzimidazol-5-yl)-5-prop-2-enylsulfanyl-1,3,4-oxadiazole has a molecular weight of 258.31 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-benzimidazol-5-yl)-5-prop-2-enylsulfanyl-1,3,4-oxadiazole is sourced from PubChem (CID 25024286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).