6-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole

C17H14F2N4O2S — CID 133480027

IUPAC6-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole
SMILESO=[N+]([O-])c1c(N2CCC(=Cc3ccc(F)c(F)c3)CC2)nc2sccn12
InChIInChI=1S/C17H14F2N4O2S/c18-13-2-1-12(10-14(13)19)9-11-3-5-21(6-4-11)15-16(23(24)25)22-7-8-26-17(22)20-15/h1-2,7-10H,3-6H2
InChIKeyZWMAVHFQUITJDQ-UHFFFAOYSA-N
MW376.39 g/mol
LogP4.27
Rot. Bonds3

About 6-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole

6-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole (PubChem CID 133480027) has the molecular formula C17H14F2N4O2S and a molecular weight of 376.39 g/mol. Its IUPAC name is 6-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole.

Molecular Properties

Compound Name6-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole
PubChem CID133480027
Molecular FormulaC17H14F2N4O2S
Molecular Weight376.39 g/mol
Exact Mass376.08
IUPAC Name6-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole
SMILESO=[N+]([O-])c1c(N2CCC(=Cc3ccc(F)c(F)c3)CC2)nc2sccn12
InChIInChI=1S/C17H14F2N4O2S/c18-13-2-1-12(10-14(13)19)9-11-3-5-21(6-4-11)15-16(23(24)25)22-7-8-26-17(22)20-15/h1-2,7-10H,3-6H2
InChIKeyZWMAVHFQUITJDQ-UHFFFAOYSA-N
XLogP4.27
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 54.27
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-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole?
The IUPAC name of 6-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole (CID 133480027) is 6-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole.
What is the SMILES notation for 6-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole?
The canonical SMILES for 6-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole is O=[N+]([O-])c1c(N2CCC(=Cc3ccc(F)c(F)c3)CC2)nc2sccn12.
What is the InChIKey of 6-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole?
The InChIKey is ZWMAVHFQUITJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N4O2S/c18-13-2-1-12(10-14(13)19)9-11-3-5-21(6-4-11)15-16(23(24)25)22-7-8-26-17(22)20-15/h1-2,7-10H,3-6H2.
What are the key properties of 6-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole?
6-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole has a molecular weight of 376.39 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole is sourced from PubChem (CID 133480027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).