2-[4-[(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-methoxyphenoxy]-N-phenylacetamide

C30H20BrN3O5S — CID 6197342

About 2-[4-[(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-methoxyphenoxy]-N-phenylacetamide

2-[4-[(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-methoxyphenoxy]-N-phenylacetamide (PubChem CID 6197342) has the molecular formula C30H20BrN3O5S and a molecular weight of 614.48 g/mol. Its IUPAC name is 2-[4-[(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-methoxyphenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[4-[(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-methoxyphenoxy]-N-phenylacetamide
• PubChem CID: 6197342
• Molecular Formula: C30H20BrN3O5S
• Molecular Weight: 614.48 g/mol
• Exact Mass: 613.03
• IUPAC Name: 2-[4-[(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-methoxyphenoxy]-N-phenylacetamide
• SMILES: COc1cc(/C=C(\C#N)c2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)ccc1OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C30H20BrN3O5S/c1-37-27-12-18(7-9-26(27)38-16-28(35)33-22-5-3-2-4-6-22)11-20(15-32)29-34-24(17-40-29)23-14-19-13-21(31)8-10-25(19)39-30(23)36/h2-14,17H,16H2,1H3,(H,33,35)/b20-11+
• InChIKey: MBEVERHMASYBKF-RGVLZGJSSA-N
• XLogP: 6.77
• TPSA: 114.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.48
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-methoxyphenoxy]-N-phenylacetamide?

The IUPAC name of 2-[4-[(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-methoxyphenoxy]-N-phenylacetamide (CID 6197342) is 2-[4-[(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-methoxyphenoxy]-N-phenylacetamide.

What is the SMILES notation for 2-[4-[(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-methoxyphenoxy]-N-phenylacetamide?

The canonical SMILES for 2-[4-[(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-methoxyphenoxy]-N-phenylacetamide is COc1cc(/C=C(\C#N)c2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)ccc1OCC(=O)Nc1ccccc1.

What is the InChIKey of 2-[4-[(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-methoxyphenoxy]-N-phenylacetamide?

The InChIKey is MBEVERHMASYBKF-RGVLZGJSSA-N. The full InChI is InChI=1S/C30H20BrN3O5S/c1-37-27-12-18(7-9-26(27)38-16-28(35)33-22-5-3-2-4-6-22)11-20(15-32)29-34-24(17-40-29)23-14-19-13-21(31)8-10-25(19)39-30(23)36/h2-14,17H,16H2,1H3,(H,33,35)/b20-11+.

What are the key properties of 2-[4-[(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-methoxyphenoxy]-N-phenylacetamide?

2-[4-[(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-methoxyphenoxy]-N-phenylacetamide has a molecular weight of 614.48 g/mol, XLogP of 6.77, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-methoxyphenoxy]-N-phenylacetamide is sourced from PubChem (CID 6197342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).