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

C16H14N4O5S — CID 45281758

IUPAC1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(C)c(C(=O)OC(C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)s1
InChIInChI=1S/C16H14N4O5S/c1-8-13(26-10(3)17-8)16(21)24-9(2)14-18-19-15(25-14)11-4-6-12(7-5-11)20(22)23/h4-7,9H,1-3H3
InChIKeyDSTHFIXOJCXWLT-UHFFFAOYSA-N
MW374.38 g/mol
LogP3.64
Rot. Bonds5

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

1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2,4-dimethyl-1,3-thiazole-5-carboxylate (PubChem CID 45281758) has the molecular formula C16H14N4O5S and a molecular weight of 374.38 g/mol. Its IUPAC name is 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2,4-dimethyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2,4-dimethyl-1,3-thiazole-5-carboxylate
PubChem CID45281758
Molecular FormulaC16H14N4O5S
Molecular Weight374.38 g/mol
Exact Mass374.07
IUPAC Name1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(C)c(C(=O)OC(C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)s1
InChIInChI=1S/C16H14N4O5S/c1-8-13(26-10(3)17-8)16(21)24-9(2)14-18-19-15(25-14)11-4-6-12(7-5-11)20(22)23/h4-7,9H,1-3H3
InChIKeyDSTHFIXOJCXWLT-UHFFFAOYSA-N
XLogP3.64
TPSA121.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 53.64
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

1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 18202457
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-methylthiophene-2-carboxylate
CID 9415011
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666501
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-nitrobenzoate
CID 9414989
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3,4-dimethylbenzoate
CID 7700900
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-cyanobenzoate
CID 7699190
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 6-methoxy-2-methylquinoline-3-carboxylate
CID 46676385
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-hydroxy-3-methylbenzoate
CID 7701394
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1H-pyrrole-2-carboxylate
CID 8550270
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2-methylphenyl)acetate
CID 8602499
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methoxybenzoate
CID 9414550
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] butanoate
CID 7696372

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The IUPAC name of 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2,4-dimethyl-1,3-thiazole-5-carboxylate (CID 45281758) is 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2,4-dimethyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2,4-dimethyl-1,3-thiazole-5-carboxylate is Cc1nc(C)c(C(=O)OC(C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)s1.
What is the InChIKey of 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The InChIKey is DSTHFIXOJCXWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O5S/c1-8-13(26-10(3)17-8)16(21)24-9(2)14-18-19-15(25-14)11-4-6-12(7-5-11)20(22)23/h4-7,9H,1-3H3.
What are the key properties of 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2,4-dimethyl-1,3-thiazole-5-carboxylate?
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2,4-dimethyl-1,3-thiazole-5-carboxylate has a molecular weight of 374.38 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2,4-dimethyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 45281758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).