[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4-dimethyl-1,3-thiazole-5-carboxylate

C15H12N4O5S — CID 7469335

IUPAC[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(C)c(C(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)s1
InChIInChI=1S/C15H12N4O5S/c1-8-13(25-9(2)16-8)15(20)23-7-12-17-18-14(24-12)10-3-5-11(6-4-10)19(21)22/h3-6H,7H2,1-2H3
InChIKeyPJHCLZYEKZZVDP-UHFFFAOYSA-N
MW360.35 g/mol
LogP3.08
Rot. Bonds5

About [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4-dimethyl-1,3-thiazole-5-carboxylate

[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4-dimethyl-1,3-thiazole-5-carboxylate (PubChem CID 7469335) has the molecular formula C15H12N4O5S and a molecular weight of 360.35 g/mol. Its IUPAC name is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4-dimethyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4-dimethyl-1,3-thiazole-5-carboxylate
PubChem CID7469335
Molecular FormulaC15H12N4O5S
Molecular Weight360.35 g/mol
Exact Mass360.05
IUPAC Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(C)c(C(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)s1
InChIInChI=1S/C15H12N4O5S/c1-8-13(25-9(2)16-8)15(20)23-7-12-17-18-14(24-12)10-3-5-11(6-4-10)19(21)22/h3-6H,7H2,1-2H3
InChIKeyPJHCLZYEKZZVDP-UHFFFAOYSA-N
XLogP3.08
TPSA121.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-(4-Isopropylthiazol-2-yl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 46202519
2-(4-Methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 127051018
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8513165
[5-(4-Nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 16292694
[5-(4-Nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(1,3-benzothiazol-2-yl)butanoate
CID 4842247
(5-(4-Nitrophenyl)-1,3,4-oxadiazol-2-yl)methyl 2-(methylthio)nicotinate
CID 4789783
Ethyl 2-[2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3-thiazol-4-yl]acetate
CID 4826866
[5-(4-Nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 1,3-benzothiazole-6-carboxylate
CID 7190276
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1,3-benzothiazole-6-carboxylate
CID 7701846
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1,3-benzothiazole-6-carboxylate
CID 7701848
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7716389
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7716390

Frequently Asked Questions

What is the IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4-dimethyl-1,3-thiazole-5-carboxylate (CID 7469335) is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4-dimethyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4-dimethyl-1,3-thiazole-5-carboxylate is Cc1nc(C)c(C(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)s1.
What is the InChIKey of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The InChIKey is PJHCLZYEKZZVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O5S/c1-8-13(25-9(2)16-8)15(20)23-7-12-17-18-14(24-12)10-3-5-11(6-4-10)19(21)22/h3-6H,7H2,1-2H3.
What are the key properties of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4-dimethyl-1,3-thiazole-5-carboxylate?
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4-dimethyl-1,3-thiazole-5-carboxylate has a molecular weight of 360.35 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4-dimethyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 7469335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).