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

C16H14N4O5S — CID 7716389

IUPAC[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(C)c(C(=O)O[C@@H](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/t9-/m0/s1
InChIKeyDSTHFIXOJCXWLT-VIFPVBQESA-N
MW374.38 g/mol
LogP3.64
Rot. Bonds5

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

[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate (PubChem CID 7716389) has the molecular formula C16H14N4O5S and a molecular weight of 374.38 g/mol. Its IUPAC name is [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
PubChem CID7716389
Molecular FormulaC16H14N4O5S
Molecular Weight374.38 g/mol
Exact Mass374.07
IUPAC Name[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(C)c(C(=O)O[C@@H](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/t9-/m0/s1
InChIKeyDSTHFIXOJCXWLT-VIFPVBQESA-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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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate (CID 7716389) is [(1S)-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 [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [(1S)-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)O[C@@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)s1.
What is the InChIKey of [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The InChIKey is DSTHFIXOJCXWLT-VIFPVBQESA-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/t9-/m0/s1.
What are the key properties of [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
[(1S)-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 [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 7716389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).