3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide

C24H20N4O3S — CID 44944566

About 3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide

3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide (PubChem CID 44944566) has the molecular formula C24H20N4O3S and a molecular weight of 444.52 g/mol. Its IUPAC name is 3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
• PubChem CID: 44944566
• Molecular Formula: C24H20N4O3S
• Molecular Weight: 444.52 g/mol
• Exact Mass: 444.13
• IUPAC Name: 3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
• SMILES: Cc1ccc2nc(N(/N=C/c3ccc([N+](=O)[O-])cc3)C(=O)c3ccc(C)c(C)c3)sc2c1
• InChI: InChI=1S/C24H20N4O3S/c1-15-4-11-21-22(12-15)32-24(26-21)27(23(29)19-8-5-16(2)17(3)13-19)25-14-18-6-9-20(10-7-18)28(30)31/h4-14H,1-3H3/b25-14+
• InChIKey: OGLXYWYJGVKEIG-AFUMVMLFSA-N
• XLogP: 5.81
• TPSA: 88.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.52
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide?

The IUPAC name of 3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide (CID 44944566) is 3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide.

What is the SMILES notation for 3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide?

The canonical SMILES for 3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide is Cc1ccc2nc(N(/N=C/c3ccc([N+](=O)[O-])cc3)C(=O)c3ccc(C)c(C)c3)sc2c1.

What is the InChIKey of 3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide?

The InChIKey is OGLXYWYJGVKEIG-AFUMVMLFSA-N. The full InChI is InChI=1S/C24H20N4O3S/c1-15-4-11-21-22(12-15)32-24(26-21)27(23(29)19-8-5-16(2)17(3)13-19)25-14-18-6-9-20(10-7-18)28(30)31/h4-14H,1-3H3/b25-14+.

What are the key properties of 3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide?

3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide has a molecular weight of 444.52 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 44944566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).