2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3H-benzimidazol-5-ol

C13H13N3O2S — CID 84617391

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3H-benzimidazol-5-ol
SMILESCc1noc(C)c1CSc1nc2ccc(O)cc2[nH]1
InChIInChI=1S/C13H13N3O2S/c1-7-10(8(2)18-16-7)6-19-13-14-11-4-3-9(17)5-12(11)15-13/h3-5,17H,6H2,1-2H3,(H,14,15)
InChIKeyVMLLVDBTKNVKFU-UHFFFAOYSA-N
MW275.33 g/mol
LogP3.17
Rot. Bonds3

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3H-benzimidazol-5-ol

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3H-benzimidazol-5-ol (PubChem CID 84617391) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3H-benzimidazol-5-ol.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3H-benzimidazol-5-ol
PubChem CID84617391
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3H-benzimidazol-5-ol
SMILESCc1noc(C)c1CSc1nc2ccc(O)cc2[nH]1
InChIInChI=1S/C13H13N3O2S/c1-7-10(8(2)18-16-7)6-19-13-14-11-4-3-9(17)5-12(11)15-13/h3-5,17H,6H2,1-2H3,(H,14,15)
InChIKeyVMLLVDBTKNVKFU-UHFFFAOYSA-N
XLogP3.17
TPSA74.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-fluoropropylsulfanyl)-3H-benzimidazol-5-ol
CID 84617418
2-[2-(dimethylamino)ethylsulfanyl]-3H-benzimidazol-5-ol
CID 84617398
2-[(3-fluorophenyl)methylsulfanyl]-3H-benzimidazol-5-ol
CID 84617402
2-prop-2-ynylsulfanyl-3H-benzimidazol-5-ol
CID 84617405
2-[3-(dimethylamino)propylsulfanyl]-3H-benzimidazol-5-ol
CID 84617400
2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-ol
CID 57346352
4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 31405143
N,N-diethyl-2-[(6-hydroxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 84617366
7-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalen-2-ol
CID 43326466
5-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
CID 62874584
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3H-pteridin-4-one
CID 135585433
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyrimidine-4,6-diamine
CID 7570115

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3H-benzimidazol-5-ol?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3H-benzimidazol-5-ol (CID 84617391) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3H-benzimidazol-5-ol.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3H-benzimidazol-5-ol?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3H-benzimidazol-5-ol is Cc1noc(C)c1CSc1nc2ccc(O)cc2[nH]1.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3H-benzimidazol-5-ol?
The InChIKey is VMLLVDBTKNVKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-7-10(8(2)18-16-7)6-19-13-14-11-4-3-9(17)5-12(11)15-13/h3-5,17H,6H2,1-2H3,(H,14,15).
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3H-benzimidazol-5-ol?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3H-benzimidazol-5-ol has a molecular weight of 275.33 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3H-benzimidazol-5-ol is sourced from PubChem (CID 84617391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).