5-[2-(4-chlorophenyl)ethyl]-3-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-1,3,4-oxadiazol-2-one

C17H16ClN5O5 — CID 69479515

IUPAC5-[2-(4-chlorophenyl)ethyl]-3-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-1,3,4-oxadiazol-2-one
SMILESCC1(Cn2nc(CCc3ccc(Cl)cc3)oc2=O)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C17H16ClN5O5/c1-17(9-21-8-13(23(25)26)19-15(21)28-17)10-22-16(24)27-14(20-22)7-4-11-2-5-12(18)6-3-11/h2-3,5-6,8H,4,7,9-10H2,1H3
InChIKeyWTMYEHREPQCNNU-UHFFFAOYSA-N
MW405.80 g/mol
LogP2.23
Rot. Bonds6

About 5-[2-(4-chlorophenyl)ethyl]-3-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-1,3,4-oxadiazol-2-one

5-[2-(4-chlorophenyl)ethyl]-3-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-1,3,4-oxadiazol-2-one (PubChem CID 69479515) has the molecular formula C17H16ClN5O5 and a molecular weight of 405.80 g/mol. Its IUPAC name is 5-[2-(4-chlorophenyl)ethyl]-3-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[2-(4-chlorophenyl)ethyl]-3-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-1,3,4-oxadiazol-2-one
PubChem CID69479515
Molecular FormulaC17H16ClN5O5
Molecular Weight405.80 g/mol
Exact Mass405.08
IUPAC Name5-[2-(4-chlorophenyl)ethyl]-3-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-1,3,4-oxadiazol-2-one
SMILESCC1(Cn2nc(CCc3ccc(Cl)cc3)oc2=O)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C17H16ClN5O5/c1-17(9-21-8-13(23(25)26)19-15(21)28-17)10-22-16(24)27-14(20-22)7-4-11-2-5-12(18)6-3-11/h2-3,5-6,8H,4,7,9-10H2,1H3
InChIKeyWTMYEHREPQCNNU-UHFFFAOYSA-N
XLogP2.23
TPSA118.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.80
LogP ≤ 52.23
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 5-[2-(4-chlorophenyl)ethyl]-3-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[2-(4-chlorophenyl)ethyl]-3-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-1,3,4-oxadiazol-2-one (CID 69479515) is 5-[2-(4-chlorophenyl)ethyl]-3-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[2-(4-chlorophenyl)ethyl]-3-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[2-(4-chlorophenyl)ethyl]-3-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-1,3,4-oxadiazol-2-one is CC1(Cn2nc(CCc3ccc(Cl)cc3)oc2=O)Cn2cc([N+](=O)[O-])nc2O1.
What is the InChIKey of 5-[2-(4-chlorophenyl)ethyl]-3-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-1,3,4-oxadiazol-2-one?
The InChIKey is WTMYEHREPQCNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O5/c1-17(9-21-8-13(23(25)26)19-15(21)28-17)10-22-16(24)27-14(20-22)7-4-11-2-5-12(18)6-3-11/h2-3,5-6,8H,4,7,9-10H2,1H3.
What are the key properties of 5-[2-(4-chlorophenyl)ethyl]-3-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-1,3,4-oxadiazol-2-one?
5-[2-(4-chlorophenyl)ethyl]-3-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-1,3,4-oxadiazol-2-one has a molecular weight of 405.80 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chlorophenyl)ethyl]-3-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 69479515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).