N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3,5-dinitrobenzamide

C21H16N4O6S — CID 30709345

About N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3,5-dinitrobenzamide

N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3,5-dinitrobenzamide (PubChem CID 30709345) has the molecular formula C21H16N4O6S and a molecular weight of 452.45 g/mol. Its IUPAC name is N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3,5-dinitrobenzamide.

Molecular Properties

• Compound Name: N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3,5-dinitrobenzamide
• PubChem CID: 30709345
• Molecular Formula: C21H16N4O6S
• Molecular Weight: 452.45 g/mol
• Exact Mass: 452.08
• IUPAC Name: N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3,5-dinitrobenzamide
• SMILES: Cc1cc(C)c2sc(N(Cc3ccco3)C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)nc2c1
• InChI: InChI=1S/C21H16N4O6S/c1-12-6-13(2)19-18(7-12)22-21(32-19)23(11-17-4-3-5-31-17)20(26)14-8-15(24(27)28)10-16(9-14)25(29)30/h3-10H,11H2,1-2H3
• InChIKey: CJJFQTHBNNVTDL-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 132.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.45
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3,5-dinitrobenzamide?

The IUPAC name of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3,5-dinitrobenzamide (CID 30709345) is N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3,5-dinitrobenzamide.

What is the SMILES notation for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3,5-dinitrobenzamide?

The canonical SMILES for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3,5-dinitrobenzamide is Cc1cc(C)c2sc(N(Cc3ccco3)C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)nc2c1.

What is the InChIKey of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3,5-dinitrobenzamide?

The InChIKey is CJJFQTHBNNVTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O6S/c1-12-6-13(2)19-18(7-12)22-21(32-19)23(11-17-4-3-5-31-17)20(26)14-8-15(24(27)28)10-16(9-14)25(29)30/h3-10H,11H2,1-2H3.

What are the key properties of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3,5-dinitrobenzamide?

N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3,5-dinitrobenzamide has a molecular weight of 452.45 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3,5-dinitrobenzamide is sourced from PubChem (CID 30709345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).