6,8-dibromo-3-[3-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-2-phenylimino-1,3-thiazol-4-yl]chromen-2-one

C31H21Br2N3O4S — CID 11227776

About 6,8-dibromo-3-[3-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-2-phenylimino-1,3-thiazol-4-yl]chromen-2-one

6,8-dibromo-3-[3-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-2-phenylimino-1,3-thiazol-4-yl]chromen-2-one (PubChem CID 11227776) has the molecular formula C31H21Br2N3O4S and a molecular weight of 691.40 g/mol. Its IUPAC name is 6,8-dibromo-3-[3-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-2-phenylimino-1,3-thiazol-4-yl]chromen-2-one.

Molecular Properties

• Compound Name: 6,8-dibromo-3-[3-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-2-phenylimino-1,3-thiazol-4-yl]chromen-2-one
• PubChem CID: 11227776
• Molecular Formula: C31H21Br2N3O4S
• Molecular Weight: 691.40 g/mol
• Exact Mass: 688.96
• IUPAC Name: 6,8-dibromo-3-[3-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-2-phenylimino-1,3-thiazol-4-yl]chromen-2-one
• SMILES: COc1ccc(/C=C/c2onc(C)c2-n2c(-c3cc4cc(Br)cc(Br)c4oc3=O)cs/c2=N\c2ccccc2)cc1
• InChI: InChI=1S/C31H21Br2N3O4S/c1-18-28(27(40-35-18)13-10-19-8-11-23(38-2)12-9-19)36-26(17-41-31(36)34-22-6-4-3-5-7-22)24-15-20-14-21(32)16-25(33)29(20)39-30(24)37/h3-17H,1-2H3/b13-10+,34-31-
• InChIKey: NORQGPAMTWYMRE-GRKGKJEDSA-N
• XLogP: 8.55
• TPSA: 82.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.40
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-3-[3-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-2-phenylimino-1,3-thiazol-4-yl]chromen-2-one?

The IUPAC name of 6,8-dibromo-3-[3-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-2-phenylimino-1,3-thiazol-4-yl]chromen-2-one (CID 11227776) is 6,8-dibromo-3-[3-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-2-phenylimino-1,3-thiazol-4-yl]chromen-2-one.

What is the SMILES notation for 6,8-dibromo-3-[3-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-2-phenylimino-1,3-thiazol-4-yl]chromen-2-one?

The canonical SMILES for 6,8-dibromo-3-[3-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-2-phenylimino-1,3-thiazol-4-yl]chromen-2-one is COc1ccc(/C=C/c2onc(C)c2-n2c(-c3cc4cc(Br)cc(Br)c4oc3=O)cs/c2=N\c2ccccc2)cc1.

What is the InChIKey of 6,8-dibromo-3-[3-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-2-phenylimino-1,3-thiazol-4-yl]chromen-2-one?

The InChIKey is NORQGPAMTWYMRE-GRKGKJEDSA-N. The full InChI is InChI=1S/C31H21Br2N3O4S/c1-18-28(27(40-35-18)13-10-19-8-11-23(38-2)12-9-19)36-26(17-41-31(36)34-22-6-4-3-5-7-22)24-15-20-14-21(32)16-25(33)29(20)39-30(24)37/h3-17H,1-2H3/b13-10+,34-31-.

What are the key properties of 6,8-dibromo-3-[3-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-2-phenylimino-1,3-thiazol-4-yl]chromen-2-one?

6,8-dibromo-3-[3-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-2-phenylimino-1,3-thiazol-4-yl]chromen-2-one has a molecular weight of 691.40 g/mol, XLogP of 8.55, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6,8-dibromo-3-[3-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-2-phenylimino-1,3-thiazol-4-yl]chromen-2-one is sourced from PubChem (CID 11227776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).