N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-nitrobenzamide

C21H17N3O4S — CID 30713066

About N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-nitrobenzamide

N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-nitrobenzamide (PubChem CID 30713066) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-nitrobenzamide
• PubChem CID: 30713066
• Molecular Formula: C21H17N3O4S
• Molecular Weight: 407.45 g/mol
• Exact Mass: 407.09
• IUPAC Name: N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-nitrobenzamide
• SMILES: Cc1cc2nc(N(Cc3ccco3)C(=O)c3cccc([N+](=O)[O-])c3)sc2cc1C
• InChI: InChI=1S/C21H17N3O4S/c1-13-9-18-19(10-14(13)2)29-21(22-18)23(12-17-7-4-8-28-17)20(25)15-5-3-6-16(11-15)24(26)27/h3-11H,12H2,1-2H3
• InChIKey: OSCZVDRBAXMTJF-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 89.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.45
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-nitrobenzamide?

The IUPAC name of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-nitrobenzamide (CID 30713066) is N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-nitrobenzamide.

What is the SMILES notation for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-nitrobenzamide?

The canonical SMILES for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-nitrobenzamide is Cc1cc2nc(N(Cc3ccco3)C(=O)c3cccc([N+](=O)[O-])c3)sc2cc1C.

What is the InChIKey of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-nitrobenzamide?

The InChIKey is OSCZVDRBAXMTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S/c1-13-9-18-19(10-14(13)2)29-21(22-18)23(12-17-7-4-8-28-17)20(25)15-5-3-6-16(11-15)24(26)27/h3-11H,12H2,1-2H3.

What are the key properties of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-nitrobenzamide?

N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-nitrobenzamide has a molecular weight of 407.45 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-nitrobenzamide is sourced from PubChem (CID 30713066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).