(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]prop-2-en-1-one

C17H21ClN4O2S — CID 52538217

About (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]prop-2-en-1-one

(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 52538217) has the molecular formula C17H21ClN4O2S and a molecular weight of 380.90 g/mol. Its IUPAC name is (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 52538217
• Molecular Formula: C17H21ClN4O2S
• Molecular Weight: 380.90 g/mol
• Exact Mass: 380.11
• IUPAC Name: (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]prop-2-en-1-one
• SMILES: O=C(/C=C/c1c(Cl)nc2sccn12)N1CCN(C[C@@H]2CCCO2)CC1
• InChI: InChI=1S/C17H21ClN4O2S/c18-16-14(22-9-11-25-17(22)19-16)3-4-15(23)21-7-5-20(6-8-21)12-13-2-1-10-24-13/h3-4,9,11,13H,1-2,5-8,10,12H2/b4-3+/t13-/m0/s1
• InChIKey: IGTRBGQJBHMLID-OOPCZODUSA-N
• XLogP: 2.39
• TPSA: 50.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.90
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]prop-2-en-1-one (CID 52538217) is (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1c(Cl)nc2sccn12)N1CCN(C[C@@H]2CCCO2)CC1.

What is the InChIKey of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is IGTRBGQJBHMLID-OOPCZODUSA-N. The full InChI is InChI=1S/C17H21ClN4O2S/c18-16-14(22-9-11-25-17(22)19-16)3-4-15(23)21-7-5-20(6-8-21)12-13-2-1-10-24-13/h3-4,9,11,13H,1-2,5-8,10,12H2/b4-3+/t13-/m0/s1.

What are the key properties of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]prop-2-en-1-one?

(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 380.90 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 52538217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).