3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-fluoroprop-2-enoic acid

C8H4ClFN2O2S — CID 79726039

IUPAC3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-fluoroprop-2-enoic acid
SMILESO=C(O)C(F)=Cc1c(Cl)nc2sccn12
InChIInChI=1S/C8H4ClFN2O2S/c9-6-5(3-4(10)7(13)14)12-1-2-15-8(12)11-6/h1-3H,(H,13,14)
InChIKeySNQJKXWRUBYKFT-UHFFFAOYSA-N
MW246.65 g/mol
LogP2.44
Rot. Bonds2

About 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-fluoroprop-2-enoic acid

3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-fluoroprop-2-enoic acid (PubChem CID 79726039) has the molecular formula C8H4ClFN2O2S and a molecular weight of 246.65 g/mol. Its IUPAC name is 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-fluoroprop-2-enoic acid
PubChem CID79726039
Molecular FormulaC8H4ClFN2O2S
Molecular Weight246.65 g/mol
Exact Mass245.97
IUPAC Name3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-fluoroprop-2-enoic acid
SMILESO=C(O)C(F)=Cc1c(Cl)nc2sccn12
InChIInChI=1S/C8H4ClFN2O2S/c9-6-5(3-4(10)7(13)14)12-1-2-15-8(12)11-6/h1-3H,(H,13,14)
InChIKeySNQJKXWRUBYKFT-UHFFFAOYSA-N
XLogP2.44
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.65
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-fluoroprop-2-enoic acid?
The IUPAC name of 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-fluoroprop-2-enoic acid (CID 79726039) is 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-fluoroprop-2-enoic acid.
What is the SMILES notation for 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-fluoroprop-2-enoic acid?
The canonical SMILES for 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-fluoroprop-2-enoic acid is O=C(O)C(F)=Cc1c(Cl)nc2sccn12.
What is the InChIKey of 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-fluoroprop-2-enoic acid?
The InChIKey is SNQJKXWRUBYKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClFN2O2S/c9-6-5(3-4(10)7(13)14)12-1-2-15-8(12)11-6/h1-3H,(H,13,14).
What are the key properties of 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-fluoroprop-2-enoic acid?
3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-fluoroprop-2-enoic acid has a molecular weight of 246.65 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 79726039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).