[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate

C22H18N4O6S — CID 55477152

IUPAC[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
SMILESCc1ccc(OCc2nc(CC(=O)OCc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)cs2)cc1
InChIInChI=1S/C22H18N4O6S/c1-14-2-8-18(9-3-14)30-12-20-23-16(13-33-20)10-21(27)31-11-19-24-25-22(32-19)15-4-6-17(7-5-15)26(28)29/h2-9,13H,10-12H2,1H3
InChIKeyVIQBPPUFWPGOOU-UHFFFAOYSA-N
MW466.48 g/mol
LogP4.27
Rot. Bonds9

About [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate

[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate (PubChem CID 55477152) has the molecular formula C22H18N4O6S and a molecular weight of 466.48 g/mol. Its IUPAC name is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
PubChem CID55477152
Molecular FormulaC22H18N4O6S
Molecular Weight466.48 g/mol
Exact Mass466.09
IUPAC Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
SMILESCc1ccc(OCc2nc(CC(=O)OCc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)cs2)cc1
InChIInChI=1S/C22H18N4O6S/c1-14-2-8-18(9-3-14)30-12-20-23-16(13-33-20)10-21(27)31-11-19-24-25-22(32-19)15-4-6-17(7-5-15)26(28)29/h2-9,13H,10-12H2,1H3
InChIKeyVIQBPPUFWPGOOU-UHFFFAOYSA-N
XLogP4.27
TPSA130.48 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.48
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(4-methoxyphenoxy)butanoate
CID 7146997
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-tert-butylphenoxy)acetate
CID 9327949
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-nitrophenoxy)acetate
CID 7769865
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(3,4-dimethylphenoxy)acetate
CID 8922257
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2,6-dimethylphenoxy)acetate
CID 8527861
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-methoxybenzoyl)amino]acetate
CID 35779425
2-[(5-methyl-2-pyridinyl)oxymethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 71985319
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6212771
(5-fluoro-2-methoxyphenyl)methyl 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
CID 55477220
(1-propyltetrazol-5-yl)methyl 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
CID 55476826
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
CID 26989319
N-methyl-2-(4-methylphenoxy)-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 34721938

Frequently Asked Questions

What is the IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate (CID 55477152) is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate is Cc1ccc(OCc2nc(CC(=O)OCc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)cs2)cc1.
What is the InChIKey of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is VIQBPPUFWPGOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O6S/c1-14-2-8-18(9-3-14)30-12-20-23-16(13-33-20)10-21(27)31-11-19-24-25-22(32-19)15-4-6-17(7-5-15)26(28)29/h2-9,13H,10-12H2,1H3.
What are the key properties of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate?
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 466.48 g/mol, XLogP of 4.27, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 55477152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).