6-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole

C15H14FN5O4S2 — CID 55432032

IUPAC6-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole
SMILESO=[N+]([O-])c1c(N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)nc2sccn12
InChIInChI=1S/C15H14FN5O4S2/c16-11-2-1-3-12(10-11)27(24,25)19-6-4-18(5-7-19)13-14(21(22)23)20-8-9-26-15(20)17-13/h1-3,8-10H,4-7H2
InChIKeyRSCMHLXVOQSRES-UHFFFAOYSA-N
MW411.44 g/mol
LogP1.95
Rot. Bonds4

About 6-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole

6-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole (PubChem CID 55432032) has the molecular formula C15H14FN5O4S2 and a molecular weight of 411.44 g/mol. Its IUPAC name is 6-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole.

Molecular Properties

Compound Name6-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole
PubChem CID55432032
Molecular FormulaC15H14FN5O4S2
Molecular Weight411.44 g/mol
Exact Mass411.05
IUPAC Name6-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole
SMILESO=[N+]([O-])c1c(N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)nc2sccn12
InChIInChI=1S/C15H14FN5O4S2/c16-11-2-1-3-12(10-11)27(24,25)19-6-4-18(5-7-19)13-14(21(22)23)20-8-9-26-15(20)17-13/h1-3,8-10H,4-7H2
InChIKeyRSCMHLXVOQSRES-UHFFFAOYSA-N
XLogP1.95
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 51.95
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 6-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole?
The IUPAC name of 6-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole (CID 55432032) is 6-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole.
What is the SMILES notation for 6-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole?
The canonical SMILES for 6-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole is O=[N+]([O-])c1c(N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)nc2sccn12.
What is the InChIKey of 6-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole?
The InChIKey is RSCMHLXVOQSRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN5O4S2/c16-11-2-1-3-12(10-11)27(24,25)19-6-4-18(5-7-19)13-14(21(22)23)20-8-9-26-15(20)17-13/h1-3,8-10H,4-7H2.
What are the key properties of 6-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole?
6-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole has a molecular weight of 411.44 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole is sourced from PubChem (CID 55432032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).