6-bromo-3-[2-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-1,3-thiazol-4-yl]chromen-2-one

C22H15BrN2O6S — CID 3839210

About 6-bromo-3-[2-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-1,3-thiazol-4-yl]chromen-2-one

6-bromo-3-[2-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-1,3-thiazol-4-yl]chromen-2-one (PubChem CID 3839210) has the molecular formula C22H15BrN2O6S and a molecular weight of 515.34 g/mol. Its IUPAC name is 6-bromo-3-[2-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-1,3-thiazol-4-yl]chromen-2-one.

Molecular Properties

• Compound Name: 6-bromo-3-[2-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-1,3-thiazol-4-yl]chromen-2-one
• PubChem CID: 3839210
• Molecular Formula: C22H15BrN2O6S
• Molecular Weight: 515.34 g/mol
• Exact Mass: 513.98
• IUPAC Name: 6-bromo-3-[2-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-1,3-thiazol-4-yl]chromen-2-one
• SMILES: COc1ccc2c(c1OC)C(=O)OC2Nc1nc(-c2cc3cc(Br)ccc3oc2=O)cs1
• InChI: InChI=1S/C22H15BrN2O6S/c1-28-16-6-4-12-17(18(16)29-2)21(27)31-19(12)25-22-24-14(9-32-22)13-8-10-7-11(23)3-5-15(10)30-20(13)26/h3-9,19H,1-2H3,(H,24,25)
• InChIKey: XPQARFFLJJCQBI-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 99.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.34
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[2-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-1,3-thiazol-4-yl]chromen-2-one?

The IUPAC name of 6-bromo-3-[2-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-1,3-thiazol-4-yl]chromen-2-one (CID 3839210) is 6-bromo-3-[2-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-1,3-thiazol-4-yl]chromen-2-one.

What is the SMILES notation for 6-bromo-3-[2-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-1,3-thiazol-4-yl]chromen-2-one?

The canonical SMILES for 6-bromo-3-[2-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-1,3-thiazol-4-yl]chromen-2-one is COc1ccc2c(c1OC)C(=O)OC2Nc1nc(-c2cc3cc(Br)ccc3oc2=O)cs1.

What is the InChIKey of 6-bromo-3-[2-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-1,3-thiazol-4-yl]chromen-2-one?

The InChIKey is XPQARFFLJJCQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrN2O6S/c1-28-16-6-4-12-17(18(16)29-2)21(27)31-19(12)25-22-24-14(9-32-22)13-8-10-7-11(23)3-5-15(10)30-20(13)26/h3-9,19H,1-2H3,(H,24,25).

What are the key properties of 6-bromo-3-[2-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-1,3-thiazol-4-yl]chromen-2-one?

6-bromo-3-[2-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-1,3-thiazol-4-yl]chromen-2-one has a molecular weight of 515.34 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[2-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-1,3-thiazol-4-yl]chromen-2-one is sourced from PubChem (CID 3839210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).