2-[2-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-4-yl]benzo[f]chromen-3-one

C25H12BrNO4S — CID 2185414

About 2-[2-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-4-yl]benzo[f]chromen-3-one

2-[2-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-4-yl]benzo[f]chromen-3-one (PubChem CID 2185414) has the molecular formula C25H12BrNO4S and a molecular weight of 502.35 g/mol. Its IUPAC name is 2-[2-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-4-yl]benzo[f]chromen-3-one.

Molecular Properties

• Compound Name: 2-[2-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-4-yl]benzo[f]chromen-3-one
• PubChem CID: 2185414
• Molecular Formula: C25H12BrNO4S
• Molecular Weight: 502.35 g/mol
• Exact Mass: 500.97
• IUPAC Name: 2-[2-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-4-yl]benzo[f]chromen-3-one
• SMILES: O=c1oc2ccc3ccccc3c2cc1-c1csc(-c2cc3cc(Br)ccc3oc2=O)n1
• InChI: InChI=1S/C25H12BrNO4S/c26-15-6-8-21-14(9-15)10-19(25(29)30-21)23-27-20(12-32-23)18-11-17-16-4-2-1-3-13(16)5-7-22(17)31-24(18)28/h1-12H
• InChIKey: FFWSQVJDXHODKL-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 73.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.35
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-4-yl]benzo[f]chromen-3-one?

The IUPAC name of 2-[2-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-4-yl]benzo[f]chromen-3-one (CID 2185414) is 2-[2-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-4-yl]benzo[f]chromen-3-one.

What is the SMILES notation for 2-[2-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-4-yl]benzo[f]chromen-3-one?

The canonical SMILES for 2-[2-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-4-yl]benzo[f]chromen-3-one is O=c1oc2ccc3ccccc3c2cc1-c1csc(-c2cc3cc(Br)ccc3oc2=O)n1.

What is the InChIKey of 2-[2-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-4-yl]benzo[f]chromen-3-one?

The InChIKey is FFWSQVJDXHODKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H12BrNO4S/c26-15-6-8-21-14(9-15)10-19(25(29)30-21)23-27-20(12-32-23)18-11-17-16-4-2-1-3-13(16)5-7-22(17)31-24(18)28/h1-12H.

What are the key properties of 2-[2-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-4-yl]benzo[f]chromen-3-one?

2-[2-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-4-yl]benzo[f]chromen-3-one has a molecular weight of 502.35 g/mol, XLogP of 6.61, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-4-yl]benzo[f]chromen-3-one is sourced from PubChem (CID 2185414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).