2-[[5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid

C12H10N4O3S — CID 28693158

IUPAC2-[[5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(Cn2cnc3ccccc32)o1
InChIInChI=1S/C12H10N4O3S/c17-11(18)6-20-12-15-14-10(19-12)5-16-7-13-8-3-1-2-4-9(8)16/h1-4,7H,5-6H2,(H,17,18)
InChIKeyBSFNZZRTPFDAIZ-UHFFFAOYSA-N
MW290.30 g/mol
LogP1.64
Rot. Bonds5

About 2-[[5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid

2-[[5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 28693158) has the molecular formula C12H10N4O3S and a molecular weight of 290.30 g/mol. Its IUPAC name is 2-[[5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
PubChem CID28693158
Molecular FormulaC12H10N4O3S
Molecular Weight290.30 g/mol
Exact Mass290.05
IUPAC Name2-[[5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(Cn2cnc3ccccc32)o1
InChIInChI=1S/C12H10N4O3S/c17-11(18)6-20-12-15-14-10(19-12)5-16-7-13-8-3-1-2-4-9(8)16/h1-4,7H,5-6H2,(H,17,18)
InChIKeyBSFNZZRTPFDAIZ-UHFFFAOYSA-N
XLogP1.64
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 1206525
ethyl 5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazole-2-carboxylate
CID 170838347
1-(phenylsulfanylmethyl)benzimidazole
CID 1042754
2-[[5-[(2-bromophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 53263484
5-(benzimidazol-1-ylmethyl)thiophene-2-carboxylic acid
CID 63378048
2-(benzimidazol-1-ylmethyl)-5-(1,3-diphenylpyrazol-4-yl)-1,3,4-oxadiazole
CID 52936885
2-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 53263404
2-[[5-(2-iodophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 29065783
2-[[5-(2-methyl-1-phenylbutyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 43148602
2-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 29065718
4-(benzimidazol-1-ylmethyl)phenol
CID 6498815
3-(benzimidazol-1-yl)-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]propanamide
CID 155952946

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid (CID 28693158) is 2-[[5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(Cn2cnc3ccccc32)o1.
What is the InChIKey of 2-[[5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is BSFNZZRTPFDAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O3S/c17-11(18)6-20-12-15-14-10(19-12)5-16-7-13-8-3-1-2-4-9(8)16/h1-4,7H,5-6H2,(H,17,18).
What are the key properties of 2-[[5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 290.30 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 28693158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).