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

C25H16BrN3O3S — CID 44945018

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

3-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide (PubChem CID 44945018) has the molecular formula C25H16BrN3O3S and a molecular weight of 518.39 g/mol. Its IUPAC name is 3-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide
• PubChem CID: 44945018
• Molecular Formula: C25H16BrN3O3S
• Molecular Weight: 518.39 g/mol
• Exact Mass: 517.01
• IUPAC Name: 3-bromo-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)c3cccc(Br)c3)sc2c1
• InChI: InChI=1S/C25H16BrN3O3S/c1-15-9-10-20-22(11-15)33-25(28-20)29(24(31)16-5-4-6-18(26)12-16)27-13-17-14-32-21-8-3-2-7-19(21)23(17)30/h2-14H,1H3/b27-13+
• InChIKey: RPFUTJJYDNVNRN-UVHMKAGCSA-N
• XLogP: 6.15
• TPSA: 75.77 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.39
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 3-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide (CID 44945018) is 3-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide.

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

The canonical SMILES for 3-bromo-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)c3cccc(Br)c3)sc2c1.

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

The InChIKey is RPFUTJJYDNVNRN-UVHMKAGCSA-N. The full InChI is InChI=1S/C25H16BrN3O3S/c1-15-9-10-20-22(11-15)33-25(28-20)29(24(31)16-5-4-6-18(26)12-16)27-13-17-14-32-21-8-3-2-7-19(21)23(17)30/h2-14H,1H3/b27-13+.

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

3-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide has a molecular weight of 518.39 g/mol, XLogP of 6.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide is sourced from PubChem (CID 44945018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).