N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-oxobenzo[f]chromene-2-carboxamide

C26H13BrN4O6S — CID 44942544

About N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-oxobenzo[f]chromene-2-carboxamide

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-oxobenzo[f]chromene-2-carboxamide (PubChem CID 44942544) has the molecular formula C26H13BrN4O6S and a molecular weight of 589.38 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-oxobenzo[f]chromene-2-carboxamide.

Molecular Properties

• Compound Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-oxobenzo[f]chromene-2-carboxamide
• PubChem CID: 44942544
• Molecular Formula: C26H13BrN4O6S
• Molecular Weight: 589.38 g/mol
• Exact Mass: 587.97
• IUPAC Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-oxobenzo[f]chromene-2-carboxamide
• SMILES: O=C(c1cc2c(ccc3ccccc32)oc1=O)N(/N=C/c1ccc([N+](=O)[O-])o1)c1nc2ccc(Br)cc2s1
• InChI: InChI=1S/C26H13BrN4O6S/c27-15-6-8-20-22(11-15)38-26(29-20)30(28-13-16-7-10-23(36-16)31(34)35)24(32)19-12-18-17-4-2-1-3-14(17)5-9-21(18)37-25(19)33/h1-13H/b28-13+
• InChIKey: ZNRIAFCJCLZUCE-XODNFHPESA-N
• XLogP: 6.50
• TPSA: 132.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.38
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-oxobenzo[f]chromene-2-carboxamide?

The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-oxobenzo[f]chromene-2-carboxamide (CID 44942544) is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-oxobenzo[f]chromene-2-carboxamide.

What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-oxobenzo[f]chromene-2-carboxamide?

The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-oxobenzo[f]chromene-2-carboxamide is O=C(c1cc2c(ccc3ccccc32)oc1=O)N(/N=C/c1ccc([N+](=O)[O-])o1)c1nc2ccc(Br)cc2s1.

What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-oxobenzo[f]chromene-2-carboxamide?

The InChIKey is ZNRIAFCJCLZUCE-XODNFHPESA-N. The full InChI is InChI=1S/C26H13BrN4O6S/c27-15-6-8-20-22(11-15)38-26(29-20)30(28-13-16-7-10-23(36-16)31(34)35)24(32)19-12-18-17-4-2-1-3-14(17)5-9-21(18)37-25(19)33/h1-13H/b28-13+.

What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-oxobenzo[f]chromene-2-carboxamide?

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-oxobenzo[f]chromene-2-carboxamide has a molecular weight of 589.38 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-oxobenzo[f]chromene-2-carboxamide is sourced from PubChem (CID 44942544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).