2-chloro-5-nitro-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride

C20H20Cl2N6O5S — CID 44896554

About 2-chloro-5-nitro-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride

2-chloro-5-nitro-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride (PubChem CID 44896554) has the molecular formula C20H20Cl2N6O5S and a molecular weight of 527.39 g/mol. Its IUPAC name is 2-chloro-5-nitro-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride.

Molecular Properties

• Compound Name: 2-chloro-5-nitro-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride
• PubChem CID: 44896554
• Molecular Formula: C20H20Cl2N6O5S
• Molecular Weight: 527.39 g/mol
• Exact Mass: 526.06
• IUPAC Name: 2-chloro-5-nitro-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride
• SMILES: Cl.O=C(NCCN1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1)c1cc([N+](=O)[O-])ccc1Cl
• InChI: InChI=1S/C20H19ClN6O5S.ClH/c21-16-3-1-13(26(29)30)11-15(16)19(28)22-5-6-24-7-9-25(10-8-24)20-23-17-4-2-14(27(31)32)12-18(17)33-20;/h1-4,11-12H,5-10H2,(H,22,28);1H
• InChIKey: JUKXXUDNJWUUGQ-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 134.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.39
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 2-chloro-5-nitro-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride?

The IUPAC name of 2-chloro-5-nitro-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride (CID 44896554) is 2-chloro-5-nitro-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride.

What is the SMILES notation for 2-chloro-5-nitro-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride?

The canonical SMILES for 2-chloro-5-nitro-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride is Cl.O=C(NCCN1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1)c1cc([N+](=O)[O-])ccc1Cl.

What is the InChIKey of 2-chloro-5-nitro-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride?

The InChIKey is JUKXXUDNJWUUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O5S.ClH/c21-16-3-1-13(26(29)30)11-15(16)19(28)22-5-6-24-7-9-25(10-8-24)20-23-17-4-2-14(27(31)32)12-18(17)33-20;/h1-4,11-12H,5-10H2,(H,22,28);1H.

What are the key properties of 2-chloro-5-nitro-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride?

2-chloro-5-nitro-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride has a molecular weight of 527.39 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-nitro-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride is sourced from PubChem (CID 44896554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).