(E)-1-(4-chloro-3-nitrophenyl)-3-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-en-1-one

C20H12ClN3O3S — CID 7516233

About (E)-1-(4-chloro-3-nitrophenyl)-3-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-en-1-one

(E)-1-(4-chloro-3-nitrophenyl)-3-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-en-1-one (PubChem CID 7516233) has the molecular formula C20H12ClN3O3S and a molecular weight of 409.85 g/mol. Its IUPAC name is (E)-1-(4-chloro-3-nitrophenyl)-3-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(4-chloro-3-nitrophenyl)-3-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-en-1-one
• PubChem CID: 7516233
• Molecular Formula: C20H12ClN3O3S
• Molecular Weight: 409.85 g/mol
• Exact Mass: 409.03
• IUPAC Name: (E)-1-(4-chloro-3-nitrophenyl)-3-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-en-1-one
• SMILES: O=C(/C=C/c1c(-c2ccccc2)nc2sccn12)c1ccc(Cl)c([N+](=O)[O-])c1
• InChI: InChI=1S/C20H12ClN3O3S/c21-15-7-6-14(12-17(15)24(26)27)18(25)9-8-16-19(13-4-2-1-3-5-13)22-20-23(16)10-11-28-20/h1-12H/b9-8+
• InChIKey: PXWGOJSHNDYMGV-CMDGGOBGSA-N
• XLogP: 5.52
• TPSA: 77.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.85
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chloro-3-nitrophenyl)-3-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-en-1-one?

The IUPAC name of (E)-1-(4-chloro-3-nitrophenyl)-3-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-en-1-one (CID 7516233) is (E)-1-(4-chloro-3-nitrophenyl)-3-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-(4-chloro-3-nitrophenyl)-3-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-en-1-one?

The canonical SMILES for (E)-1-(4-chloro-3-nitrophenyl)-3-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-en-1-one is O=C(/C=C/c1c(-c2ccccc2)nc2sccn12)c1ccc(Cl)c([N+](=O)[O-])c1.

What is the InChIKey of (E)-1-(4-chloro-3-nitrophenyl)-3-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-en-1-one?

The InChIKey is PXWGOJSHNDYMGV-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H12ClN3O3S/c21-15-7-6-14(12-17(15)24(26)27)18(25)9-8-16-19(13-4-2-1-3-5-13)22-20-23(16)10-11-28-20/h1-12H/b9-8+.

What are the key properties of (E)-1-(4-chloro-3-nitrophenyl)-3-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-en-1-one?

(E)-1-(4-chloro-3-nitrophenyl)-3-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-en-1-one has a molecular weight of 409.85 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(4-chloro-3-nitrophenyl)-3-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 7516233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).