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

C25H13BrN4O3S — CID 44942610

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

N-(6-bromo-1,3-benzothiazol-2-yl)-4-cyano-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide (PubChem CID 44942610) has the molecular formula C25H13BrN4O3S and a molecular weight of 529.38 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-4-cyano-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: N-(6-bromo-1,3-benzothiazol-2-yl)-4-cyano-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide
• PubChem CID: 44942610
• Molecular Formula: C25H13BrN4O3S
• Molecular Weight: 529.38 g/mol
• Exact Mass: 527.99
• IUPAC Name: N-(6-bromo-1,3-benzothiazol-2-yl)-4-cyano-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide
• SMILES: N#Cc1ccc(C(=O)N(/N=C/c2coc3ccccc3c2=O)c2nc3ccc(Br)cc3s2)cc1
• InChI: InChI=1S/C25H13BrN4O3S/c26-18-9-10-20-22(11-18)34-25(29-20)30(24(32)16-7-5-15(12-27)6-8-16)28-13-17-14-33-21-4-2-1-3-19(21)23(17)31/h1-11,13-14H/b28-13+
• InChIKey: DYCSINAOHQEMAR-XODNFHPESA-N
• XLogP: 5.72
• TPSA: 99.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.38
LogP ≤ 5	5.72
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 N-(6-bromo-1,3-benzothiazol-2-yl)-4-cyano-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide?

The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-4-cyano-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide (CID 44942610) is N-(6-bromo-1,3-benzothiazol-2-yl)-4-cyano-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide.

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

The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-4-cyano-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide is N#Cc1ccc(C(=O)N(/N=C/c2coc3ccccc3c2=O)c2nc3ccc(Br)cc3s2)cc1.

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

The InChIKey is DYCSINAOHQEMAR-XODNFHPESA-N. The full InChI is InChI=1S/C25H13BrN4O3S/c26-18-9-10-20-22(11-18)34-25(29-20)30(24(32)16-7-5-15(12-27)6-8-16)28-13-17-14-33-21-4-2-1-3-19(21)23(17)31/h1-11,13-14H/b28-13+.

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

N-(6-bromo-1,3-benzothiazol-2-yl)-4-cyano-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide has a molecular weight of 529.38 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-bromo-1,3-benzothiazol-2-yl)-4-cyano-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide is sourced from PubChem (CID 44942610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).