[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-phenylquinolin-4-yl)methanone

C27H21N5O3S — CID 41115721

About [4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-phenylquinolin-4-yl)methanone

[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-phenylquinolin-4-yl)methanone (PubChem CID 41115721) has the molecular formula C27H21N5O3S and a molecular weight of 495.56 g/mol. Its IUPAC name is [4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-phenylquinolin-4-yl)methanone.

Molecular Properties

• Compound Name: [4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-phenylquinolin-4-yl)methanone
• PubChem CID: 41115721
• Molecular Formula: C27H21N5O3S
• Molecular Weight: 495.56 g/mol
• Exact Mass: 495.14
• IUPAC Name: [4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-phenylquinolin-4-yl)methanone
• SMILES: O=C(c1cc(-c2ccccc2)nc2ccccc12)N1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1
• InChI: InChI=1S/C27H21N5O3S/c33-26(21-17-24(18-6-2-1-3-7-18)28-22-9-5-4-8-20(21)22)30-12-14-31(15-13-30)27-29-23-11-10-19(32(34)35)16-25(23)36-27/h1-11,16-17H,12-15H2
• InChIKey: VKSNGRAKSRZSDB-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 92.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.56
LogP ≤ 5	5.38
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-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-phenylquinolin-4-yl)methanone?

The IUPAC name of [4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-phenylquinolin-4-yl)methanone (CID 41115721) is [4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-phenylquinolin-4-yl)methanone.

What is the SMILES notation for [4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-phenylquinolin-4-yl)methanone?

The canonical SMILES for [4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-phenylquinolin-4-yl)methanone is O=C(c1cc(-c2ccccc2)nc2ccccc12)N1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1.

What is the InChIKey of [4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-phenylquinolin-4-yl)methanone?

The InChIKey is VKSNGRAKSRZSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O3S/c33-26(21-17-24(18-6-2-1-3-7-18)28-22-9-5-4-8-20(21)22)30-12-14-31(15-13-30)27-29-23-11-10-19(32(34)35)16-25(23)36-27/h1-11,16-17H,12-15H2.

What are the key properties of [4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-phenylquinolin-4-yl)methanone?

[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-phenylquinolin-4-yl)methanone has a molecular weight of 495.56 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-phenylquinolin-4-yl)methanone is sourced from PubChem (CID 41115721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).