5-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid

C13H11N3O3S — CID 62874584

IUPAC5-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
SMILESCc1ccc2nc(SCc3cc(C(=O)O)no3)[nH]c2c1
InChIInChI=1S/C13H11N3O3S/c1-7-2-3-9-10(4-7)15-13(14-9)20-6-8-5-11(12(17)18)16-19-8/h2-5H,6H2,1H3,(H,14,15)(H,17,18)
InChIKeyJSPXOAZSZZETPC-UHFFFAOYSA-N
MW289.32 g/mol
LogP2.85
Rot. Bonds4

About 5-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid

5-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 62874584) has the molecular formula C13H11N3O3S and a molecular weight of 289.32 g/mol. Its IUPAC name is 5-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
PubChem CID62874584
Molecular FormulaC13H11N3O3S
Molecular Weight289.32 g/mol
Exact Mass289.05
IUPAC Name5-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
SMILESCc1ccc2nc(SCc3cc(C(=O)O)no3)[nH]c2c1
InChIInChI=1S/C13H11N3O3S/c1-7-2-3-9-10(4-7)15-13(14-9)20-6-8-5-11(12(17)18)16-19-8/h2-5H,6H2,1H3,(H,14,15)(H,17,18)
InChIKeyJSPXOAZSZZETPC-UHFFFAOYSA-N
XLogP2.85
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-3-phenyl-1,2-oxazole
CID 17440411
5-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid
CID 62874243
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]benzoic acid
CID 28914466
1-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propan-2-one
CID 15133696
2-ethylsulfanyl-6-methyl-1H-benzimidazole
CID 923755
5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3-methyl-1,2-oxazole
CID 18099720
6-methyl-2-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1H-benzimidazole
CID 21043453
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetaldehyde
CID 62875439
N,N-diethyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 891266
2-[(6-chloropyridazin-3-yl)methylsulfanyl]-6-methyl-1H-benzimidazole
CID 104514375
2,2-dimethyl-N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]propanamide
CID 2443532
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-1-piperazin-1-ylethanone
CID 62875775

Frequently Asked Questions

What is the IUPAC name of 5-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid (CID 62874584) is 5-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid is Cc1ccc2nc(SCc3cc(C(=O)O)no3)[nH]c2c1.
What is the InChIKey of 5-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is JSPXOAZSZZETPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S/c1-7-2-3-9-10(4-7)15-13(14-9)20-6-8-5-11(12(17)18)16-19-8/h2-5H,6H2,1H3,(H,14,15)(H,17,18).
What are the key properties of 5-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid?
5-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 289.32 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 62874584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).