3-[(2-methyl-1,3-oxazol-5-yl)methylsulfonyl]-1H-benzimidazole-2-thione

C12H11N3O3S2 — CID 67908894

IUPAC3-[(2-methyl-1,3-oxazol-5-yl)methylsulfonyl]-1H-benzimidazole-2-thione
SMILESCc1ncc(CS(=O)(=O)n2c(=S)[nH]c3ccccc32)o1
InChIInChI=1S/C12H11N3O3S2/c1-8-13-6-9(18-8)7-20(16,17)15-11-5-3-2-4-10(11)14-12(15)19/h2-6H,7H2,1H3,(H,14,19)
InChIKeyNFLODEZACNOQSQ-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.37
Rot. Bonds3

About 3-[(2-methyl-1,3-oxazol-5-yl)methylsulfonyl]-1H-benzimidazole-2-thione

3-[(2-methyl-1,3-oxazol-5-yl)methylsulfonyl]-1H-benzimidazole-2-thione (PubChem CID 67908894) has the molecular formula C12H11N3O3S2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 3-[(2-methyl-1,3-oxazol-5-yl)methylsulfonyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[(2-methyl-1,3-oxazol-5-yl)methylsulfonyl]-1H-benzimidazole-2-thione
PubChem CID67908894
Molecular FormulaC12H11N3O3S2
Molecular Weight309.37 g/mol
Exact Mass309.02
IUPAC Name3-[(2-methyl-1,3-oxazol-5-yl)methylsulfonyl]-1H-benzimidazole-2-thione
SMILESCc1ncc(CS(=O)(=O)n2c(=S)[nH]c3ccccc32)o1
InChIInChI=1S/C12H11N3O3S2/c1-8-13-6-9(18-8)7-20(16,17)15-11-5-3-2-4-10(11)14-12(15)19/h2-6H,7H2,1H3,(H,14,19)
InChIKeyNFLODEZACNOQSQ-UHFFFAOYSA-N
XLogP2.37
TPSA80.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-1,3-oxazol-5-yl)methylsulfonyl]-1H-benzimidazole-2-thione?
The IUPAC name of 3-[(2-methyl-1,3-oxazol-5-yl)methylsulfonyl]-1H-benzimidazole-2-thione (CID 67908894) is 3-[(2-methyl-1,3-oxazol-5-yl)methylsulfonyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[(2-methyl-1,3-oxazol-5-yl)methylsulfonyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[(2-methyl-1,3-oxazol-5-yl)methylsulfonyl]-1H-benzimidazole-2-thione is Cc1ncc(CS(=O)(=O)n2c(=S)[nH]c3ccccc32)o1.
What is the InChIKey of 3-[(2-methyl-1,3-oxazol-5-yl)methylsulfonyl]-1H-benzimidazole-2-thione?
The InChIKey is NFLODEZACNOQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S2/c1-8-13-6-9(18-8)7-20(16,17)15-11-5-3-2-4-10(11)14-12(15)19/h2-6H,7H2,1H3,(H,14,19).
What are the key properties of 3-[(2-methyl-1,3-oxazol-5-yl)methylsulfonyl]-1H-benzimidazole-2-thione?
3-[(2-methyl-1,3-oxazol-5-yl)methylsulfonyl]-1H-benzimidazole-2-thione has a molecular weight of 309.37 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1,3-oxazol-5-yl)methylsulfonyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 67908894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).