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

C15H12N4O6S — CID 25161554

IUPAC[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
SMILESCc1csc(=O)n1CC(=O)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C15H12N4O6S/c1-9-8-26-15(21)18(9)6-13(20)24-7-12-16-17-14(25-12)10-2-4-11(5-3-10)19(22)23/h2-5,8H,6-7H2,1H3
InChIKeyWPXYIPRLSSINNI-UHFFFAOYSA-N
MW376.35 g/mol
LogP1.92
Rot. Bonds6

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

[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate (PubChem CID 25161554) has the molecular formula C15H12N4O6S and a molecular weight of 376.35 g/mol. Its IUPAC name is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate.

Molecular Properties

Compound Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
PubChem CID25161554
Molecular FormulaC15H12N4O6S
Molecular Weight376.35 g/mol
Exact Mass376.05
IUPAC Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
SMILESCc1csc(=O)n1CC(=O)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C15H12N4O6S/c1-9-8-26-15(21)18(9)6-13(20)24-7-12-16-17-14(25-12)10-2-4-11(5-3-10)19(22)23/h2-5,8H,6-7H2,1H3
InChIKeyWPXYIPRLSSINNI-UHFFFAOYSA-N
XLogP1.92
TPSA130.36 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.35
LogP ≤ 51.92
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 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate?
The IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate (CID 25161554) is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate.
What is the SMILES notation for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate?
The canonical SMILES for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate is Cc1csc(=O)n1CC(=O)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate?
The InChIKey is WPXYIPRLSSINNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O6S/c1-9-8-26-15(21)18(9)6-13(20)24-7-12-16-17-14(25-12)10-2-4-11(5-3-10)19(22)23/h2-5,8H,6-7H2,1H3.
What are the key properties of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate?
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate has a molecular weight of 376.35 g/mol, XLogP of 1.92, 6 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-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate is sourced from PubChem (CID 25161554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).