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

C29H17BrN4O6S — CID 6197203

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

2-[2-[(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-4-nitrophenoxy]-N-phenylacetamide (PubChem CID 6197203) has the molecular formula C29H17BrN4O6S and a molecular weight of 629.45 g/mol. Its IUPAC name is 2-[2-[(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-4-nitrophenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[2-[(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-4-nitrophenoxy]-N-phenylacetamide
• PubChem CID: 6197203
• Molecular Formula: C29H17BrN4O6S
• Molecular Weight: 629.45 g/mol
• Exact Mass: 628.01
• IUPAC Name: 2-[2-[(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-4-nitrophenoxy]-N-phenylacetamide
• SMILES: N#C/C(=C\c1cc([N+](=O)[O-])ccc1OCC(=O)Nc1ccccc1)c1nc(-c2cc3cc(Br)ccc3oc2=O)cs1
• InChI: InChI=1S/C29H17BrN4O6S/c30-20-6-8-26-18(11-20)13-23(29(36)40-26)24-16-41-28(33-24)19(14-31)10-17-12-22(34(37)38)7-9-25(17)39-15-27(35)32-21-4-2-1-3-5-21/h1-13,16H,15H2,(H,32,35)/b19-10+
• InChIKey: HKZYUGXJFMHJRE-VXLYETTFSA-N
• XLogP: 6.67
• TPSA: 148.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.45
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-[(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-4-nitrophenoxy]-N-phenylacetamide (CID 6197203) is 2-[2-[(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-4-nitrophenoxy]-N-phenylacetamide.

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

The canonical SMILES for 2-[2-[(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-4-nitrophenoxy]-N-phenylacetamide is N#C/C(=C\c1cc([N+](=O)[O-])ccc1OCC(=O)Nc1ccccc1)c1nc(-c2cc3cc(Br)ccc3oc2=O)cs1.

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

The InChIKey is HKZYUGXJFMHJRE-VXLYETTFSA-N. The full InChI is InChI=1S/C29H17BrN4O6S/c30-20-6-8-26-18(11-20)13-23(29(36)40-26)24-16-41-28(33-24)19(14-31)10-17-12-22(34(37)38)7-9-25(17)39-15-27(35)32-21-4-2-1-3-5-21/h1-13,16H,15H2,(H,32,35)/b19-10+.

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

2-[2-[(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-4-nitrophenoxy]-N-phenylacetamide has a molecular weight of 629.45 g/mol, XLogP of 6.67, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-4-nitrophenoxy]-N-phenylacetamide is sourced from PubChem (CID 6197203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).