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

C12H11N3O6S — CID 53263629

IUPAC2-[[5-[(3-methyl-4-nitrophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
SMILESCc1cc(OCc2nnc(SCC(=O)O)o2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O6S/c1-7-4-8(2-3-9(7)15(18)19)20-5-10-13-14-12(21-10)22-6-11(16)17/h2-4H,5-6H2,1H3,(H,16,17)
InChIKeyOJPWFEKKHRIGAK-UHFFFAOYSA-N
MW325.30 g/mol
LogP2.04
Rot. Bonds7

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

2-[[5-[(3-methyl-4-nitrophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 53263629) has the molecular formula C12H11N3O6S and a molecular weight of 325.30 g/mol. Its IUPAC name is 2-[[5-[(3-methyl-4-nitrophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[(3-methyl-4-nitrophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
PubChem CID53263629
Molecular FormulaC12H11N3O6S
Molecular Weight325.30 g/mol
Exact Mass325.04
IUPAC Name2-[[5-[(3-methyl-4-nitrophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
SMILESCc1cc(OCc2nnc(SCC(=O)O)o2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O6S/c1-7-4-8(2-3-9(7)15(18)19)20-5-10-13-14-12(21-10)22-6-11(16)17/h2-4H,5-6H2,1H3,(H,16,17)
InChIKeyOJPWFEKKHRIGAK-UHFFFAOYSA-N
XLogP2.04
TPSA128.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.30
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 39403307
2-[[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 99944191
2-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 53263404
2-[[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 99944204
N-(2-methyl-4-nitrophenyl)-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3138214
5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxylic acid
CID 7015957
2-[[5-[(4-ethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 126345711
1-(3-nitrophenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 1265035
2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 92658703
2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
CID 92644547
N-(2,5-dimethylphenyl)-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1276560
2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 92644824

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3-methyl-4-nitrophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[(3-methyl-4-nitrophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid (CID 53263629) is 2-[[5-[(3-methyl-4-nitrophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[(3-methyl-4-nitrophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[(3-methyl-4-nitrophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid is Cc1cc(OCc2nnc(SCC(=O)O)o2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[[5-[(3-methyl-4-nitrophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is OJPWFEKKHRIGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O6S/c1-7-4-8(2-3-9(7)15(18)19)20-5-10-13-14-12(21-10)22-6-11(16)17/h2-4H,5-6H2,1H3,(H,16,17).
What are the key properties of 2-[[5-[(3-methyl-4-nitrophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-[(3-methyl-4-nitrophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 325.30 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3-methyl-4-nitrophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 53263629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).