[4-[[6-chloro-2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone

C27H21ClFN5O3S — CID 42811357

About [4-[[6-chloro-2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone

[4-[[6-chloro-2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone (PubChem CID 42811357) has the molecular formula C27H21ClFN5O3S and a molecular weight of 550.02 g/mol. Its IUPAC name is [4-[[6-chloro-2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone.

Molecular Properties

• Compound Name: [4-[[6-chloro-2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone
• PubChem CID: 42811357
• Molecular Formula: C27H21ClFN5O3S
• Molecular Weight: 550.02 g/mol
• Exact Mass: 549.10
• IUPAC Name: [4-[[6-chloro-2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone
• SMILES: O=C(c1cccc([N+](=O)[O-])c1)N1CCN(Cc2c(-c3ccc(F)cc3)nc3sc4cc(Cl)ccc4n23)CC1
• InChI: InChI=1S/C27H21ClFN5O3S/c28-19-6-9-22-24(15-19)38-27-30-25(17-4-7-20(29)8-5-17)23(33(22)27)16-31-10-12-32(13-11-31)26(35)18-2-1-3-21(14-18)34(36)37/h1-9,14-15H,10-13,16H2
• InChIKey: PZXKBBHOFHBXKA-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 83.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.02
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 [4-[[6-chloro-2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone?

The IUPAC name of [4-[[6-chloro-2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone (CID 42811357) is [4-[[6-chloro-2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone.

What is the SMILES notation for [4-[[6-chloro-2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone?

The canonical SMILES for [4-[[6-chloro-2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone is O=C(c1cccc([N+](=O)[O-])c1)N1CCN(Cc2c(-c3ccc(F)cc3)nc3sc4cc(Cl)ccc4n23)CC1.

What is the InChIKey of [4-[[6-chloro-2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone?

The InChIKey is PZXKBBHOFHBXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClFN5O3S/c28-19-6-9-22-24(15-19)38-27-30-25(17-4-7-20(29)8-5-17)23(33(22)27)16-31-10-12-32(13-11-31)26(35)18-2-1-3-21(14-18)34(36)37/h1-9,14-15H,10-13,16H2.

What are the key properties of [4-[[6-chloro-2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone?

[4-[[6-chloro-2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone has a molecular weight of 550.02 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[6-chloro-2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 42811357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).