2-(6-bromo-2-methylimidazo[1,2-a]pyridin-3-yl)-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole

C17H12BrN5O3S — CID 163297321

IUPAC2-(6-bromo-2-methylimidazo[1,2-a]pyridin-3-yl)-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESCc1nc2ccc(Br)cn2c1-c1nnc(SCc2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C17H12BrN5O3S/c1-10-15(22-8-12(18)4-7-14(22)19-10)16-20-21-17(26-16)27-9-11-2-5-13(6-3-11)23(24)25/h2-8H,9H2,1H3
InChIKeyKAQRYGDMLCUUED-UHFFFAOYSA-N
MW446.29 g/mol
LogP4.66
Rot. Bonds5

About 2-(6-bromo-2-methylimidazo[1,2-a]pyridin-3-yl)-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole

2-(6-bromo-2-methylimidazo[1,2-a]pyridin-3-yl)-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 163297321) has the molecular formula C17H12BrN5O3S and a molecular weight of 446.29 g/mol. Its IUPAC name is 2-(6-bromo-2-methylimidazo[1,2-a]pyridin-3-yl)-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(6-bromo-2-methylimidazo[1,2-a]pyridin-3-yl)-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
PubChem CID163297321
Molecular FormulaC17H12BrN5O3S
Molecular Weight446.29 g/mol
Exact Mass444.98
IUPAC Name2-(6-bromo-2-methylimidazo[1,2-a]pyridin-3-yl)-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESCc1nc2ccc(Br)cn2c1-c1nnc(SCc2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C17H12BrN5O3S/c1-10-15(22-8-12(18)4-7-14(22)19-10)16-20-21-17(26-16)27-9-11-2-5-13(6-3-11)23(24)25/h2-8H,9H2,1H3
InChIKeyKAQRYGDMLCUUED-UHFFFAOYSA-N
XLogP4.66
TPSA99.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.29
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 2-(6-bromo-2-methylimidazo[1,2-a]pyridin-3-yl)-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(6-bromo-2-methylimidazo[1,2-a]pyridin-3-yl)-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole (CID 163297321) is 2-(6-bromo-2-methylimidazo[1,2-a]pyridin-3-yl)-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(6-bromo-2-methylimidazo[1,2-a]pyridin-3-yl)-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(6-bromo-2-methylimidazo[1,2-a]pyridin-3-yl)-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole is Cc1nc2ccc(Br)cn2c1-c1nnc(SCc2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 2-(6-bromo-2-methylimidazo[1,2-a]pyridin-3-yl)-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is KAQRYGDMLCUUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN5O3S/c1-10-15(22-8-12(18)4-7-14(22)19-10)16-20-21-17(26-16)27-9-11-2-5-13(6-3-11)23(24)25/h2-8H,9H2,1H3.
What are the key properties of 2-(6-bromo-2-methylimidazo[1,2-a]pyridin-3-yl)-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
2-(6-bromo-2-methylimidazo[1,2-a]pyridin-3-yl)-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 446.29 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-2-methylimidazo[1,2-a]pyridin-3-yl)-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 163297321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).