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

C27H22N4O3S — CID 44945079

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

4-(dimethylamino)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide (PubChem CID 44945079) has the molecular formula C27H22N4O3S and a molecular weight of 482.57 g/mol. Its IUPAC name is 4-(dimethylamino)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide
• PubChem CID: 44945079
• Molecular Formula: C27H22N4O3S
• Molecular Weight: 482.57 g/mol
• Exact Mass: 482.14
• IUPAC Name: 4-(dimethylamino)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide
• SMILES: Cc1ccc2nc(N(/N=C/c3coc4ccccc4c3=O)C(=O)c3ccc(N(C)C)cc3)sc2c1
• InChI: InChI=1S/C27H22N4O3S/c1-17-8-13-22-24(14-17)35-27(29-22)31(26(33)18-9-11-20(12-10-18)30(2)3)28-15-19-16-34-23-7-5-4-6-21(23)25(19)32/h4-16H,1-3H3/b28-15+
• InChIKey: DDWMZHBKDBKGRO-RWPZCVJISA-N
• XLogP: 5.46
• TPSA: 79.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.57
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide?

The IUPAC name of 4-(dimethylamino)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide (CID 44945079) is 4-(dimethylamino)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide.

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

The canonical SMILES for 4-(dimethylamino)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide is Cc1ccc2nc(N(/N=C/c3coc4ccccc4c3=O)C(=O)c3ccc(N(C)C)cc3)sc2c1.

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

The InChIKey is DDWMZHBKDBKGRO-RWPZCVJISA-N. The full InChI is InChI=1S/C27H22N4O3S/c1-17-8-13-22-24(14-17)35-27(29-22)31(26(33)18-9-11-20(12-10-18)30(2)3)28-15-19-16-34-23-7-5-4-6-21(23)25(19)32/h4-16H,1-3H3/b28-15+.

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

4-(dimethylamino)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide has a molecular weight of 482.57 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide is sourced from PubChem (CID 44945079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).