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

C16H14N4O6S — CID 25161653

IUPAC[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
SMILESCc1csc(=O)n1CCC(=O)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C16H14N4O6S/c1-10-9-27-16(22)19(10)7-6-14(21)25-8-13-17-18-15(26-13)11-2-4-12(5-3-11)20(23)24/h2-5,9H,6-8H2,1H3
InChIKeyVKFZXMAGZMNSGT-UHFFFAOYSA-N
MW390.38 g/mol
LogP2.31
Rot. Bonds7

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

[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate (PubChem CID 25161653) has the molecular formula C16H14N4O6S and a molecular weight of 390.38 g/mol. Its IUPAC name is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate.

Molecular Properties

Compound Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
PubChem CID25161653
Molecular FormulaC16H14N4O6S
Molecular Weight390.38 g/mol
Exact Mass390.06
IUPAC Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
SMILESCc1csc(=O)n1CCC(=O)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C16H14N4O6S/c1-10-9-27-16(22)19(10)7-6-14(21)25-8-13-17-18-15(26-13)11-2-4-12(5-3-11)20(23)24/h2-5,9H,6-8H2,1H3
InChIKeyVKFZXMAGZMNSGT-UHFFFAOYSA-N
XLogP2.31
TPSA130.36 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.38
LogP ≤ 52.31
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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Frequently Asked Questions

What is the IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate?
The IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate (CID 25161653) is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate.
What is the SMILES notation for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate?
The canonical SMILES for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate is Cc1csc(=O)n1CCC(=O)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate?
The InChIKey is VKFZXMAGZMNSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O6S/c1-10-9-27-16(22)19(10)7-6-14(21)25-8-13-17-18-15(26-13)11-2-4-12(5-3-11)20(23)24/h2-5,9H,6-8H2,1H3.
What are the key properties of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate?
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate has a molecular weight of 390.38 g/mol, XLogP of 2.31, 7 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 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate is sourced from PubChem (CID 25161653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).