6-[1-(2,6-difluorophenyl)ethylsulfanyl]-5-nitroimidazo[2,1-b][1,3]thiazole

C13H9F2N3O2S2 — CID 71885541

IUPAC6-[1-(2,6-difluorophenyl)ethylsulfanyl]-5-nitroimidazo[2,1-b][1,3]thiazole
SMILESCC(Sc1nc2sccn2c1[N+](=O)[O-])c1c(F)cccc1F
InChIInChI=1S/C13H9F2N3O2S2/c1-7(10-8(14)3-2-4-9(10)15)22-11-12(18(19)20)17-5-6-21-13(17)16-11/h2-7H,1H3
InChIKeySWLOENOCWSNLFD-UHFFFAOYSA-N
MW341.36 g/mol
LogP4.44
Rot. Bonds4

About 6-[1-(2,6-difluorophenyl)ethylsulfanyl]-5-nitroimidazo[2,1-b][1,3]thiazole

6-[1-(2,6-difluorophenyl)ethylsulfanyl]-5-nitroimidazo[2,1-b][1,3]thiazole (PubChem CID 71885541) has the molecular formula C13H9F2N3O2S2 and a molecular weight of 341.36 g/mol. Its IUPAC name is 6-[1-(2,6-difluorophenyl)ethylsulfanyl]-5-nitroimidazo[2,1-b][1,3]thiazole.

Molecular Properties

Compound Name6-[1-(2,6-difluorophenyl)ethylsulfanyl]-5-nitroimidazo[2,1-b][1,3]thiazole
PubChem CID71885541
Molecular FormulaC13H9F2N3O2S2
Molecular Weight341.36 g/mol
Exact Mass341.01
IUPAC Name6-[1-(2,6-difluorophenyl)ethylsulfanyl]-5-nitroimidazo[2,1-b][1,3]thiazole
SMILESCC(Sc1nc2sccn2c1[N+](=O)[O-])c1c(F)cccc1F
InChIInChI=1S/C13H9F2N3O2S2/c1-7(10-8(14)3-2-4-9(10)15)22-11-12(18(19)20)17-5-6-21-13(17)16-11/h2-7H,1H3
InChIKeySWLOENOCWSNLFD-UHFFFAOYSA-N
XLogP4.44
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 6-[1-(2,6-difluorophenyl)ethylsulfanyl]-5-nitroimidazo[2,1-b][1,3]thiazole?
The IUPAC name of 6-[1-(2,6-difluorophenyl)ethylsulfanyl]-5-nitroimidazo[2,1-b][1,3]thiazole (CID 71885541) is 6-[1-(2,6-difluorophenyl)ethylsulfanyl]-5-nitroimidazo[2,1-b][1,3]thiazole.
What is the SMILES notation for 6-[1-(2,6-difluorophenyl)ethylsulfanyl]-5-nitroimidazo[2,1-b][1,3]thiazole?
The canonical SMILES for 6-[1-(2,6-difluorophenyl)ethylsulfanyl]-5-nitroimidazo[2,1-b][1,3]thiazole is CC(Sc1nc2sccn2c1[N+](=O)[O-])c1c(F)cccc1F.
What is the InChIKey of 6-[1-(2,6-difluorophenyl)ethylsulfanyl]-5-nitroimidazo[2,1-b][1,3]thiazole?
The InChIKey is SWLOENOCWSNLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2N3O2S2/c1-7(10-8(14)3-2-4-9(10)15)22-11-12(18(19)20)17-5-6-21-13(17)16-11/h2-7H,1H3.
What are the key properties of 6-[1-(2,6-difluorophenyl)ethylsulfanyl]-5-nitroimidazo[2,1-b][1,3]thiazole?
6-[1-(2,6-difluorophenyl)ethylsulfanyl]-5-nitroimidazo[2,1-b][1,3]thiazole has a molecular weight of 341.36 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2,6-difluorophenyl)ethylsulfanyl]-5-nitroimidazo[2,1-b][1,3]thiazole is sourced from PubChem (CID 71885541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).