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

C24H14ClN3O3S — CID 51352714

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

(E)-3-[6-(4-chloro-3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-naphthalen-2-ylprop-2-en-1-one (PubChem CID 51352714) has the molecular formula C24H14ClN3O3S and a molecular weight of 459.91 g/mol. Its IUPAC name is (E)-3-[6-(4-chloro-3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-naphthalen-2-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[6-(4-chloro-3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-naphthalen-2-ylprop-2-en-1-one
• PubChem CID: 51352714
• Molecular Formula: C24H14ClN3O3S
• Molecular Weight: 459.91 g/mol
• Exact Mass: 459.04
• IUPAC Name: (E)-3-[6-(4-chloro-3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-naphthalen-2-ylprop-2-en-1-one
• SMILES: O=C(/C=C/c1c(-c2ccc(Cl)c([N+](=O)[O-])c2)nc2sccn12)c1ccc2ccccc2c1
• InChI: InChI=1S/C24H14ClN3O3S/c25-19-8-7-18(14-21(19)28(30)31)23-20(27-11-12-32-24(27)26-23)9-10-22(29)17-6-5-15-3-1-2-4-16(15)13-17/h1-14H/b10-9+
• InChIKey: GOSZJWOUCKQXET-MDZDMXLPSA-N
• XLogP: 6.67
• TPSA: 77.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.91
LogP ≤ 5	6.67
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)-3-[6-(4-chloro-3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-naphthalen-2-ylprop-2-en-1-one?

The IUPAC name of (E)-3-[6-(4-chloro-3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-naphthalen-2-ylprop-2-en-1-one (CID 51352714) is (E)-3-[6-(4-chloro-3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-naphthalen-2-ylprop-2-en-1-one.

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

The canonical SMILES for (E)-3-[6-(4-chloro-3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-naphthalen-2-ylprop-2-en-1-one is O=C(/C=C/c1c(-c2ccc(Cl)c([N+](=O)[O-])c2)nc2sccn12)c1ccc2ccccc2c1.

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

The InChIKey is GOSZJWOUCKQXET-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H14ClN3O3S/c25-19-8-7-18(14-21(19)28(30)31)23-20(27-11-12-32-24(27)26-23)9-10-22(29)17-6-5-15-3-1-2-4-16(15)13-17/h1-14H/b10-9+.

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

(E)-3-[6-(4-chloro-3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-naphthalen-2-ylprop-2-en-1-one has a molecular weight of 459.91 g/mol, XLogP of 6.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[6-(4-chloro-3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-naphthalen-2-ylprop-2-en-1-one is sourced from PubChem (CID 51352714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).