N-[4-[[(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]phenyl]acetamide

C23H15BrN4O3S — CID 1417376

About N-[4-[[(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]phenyl]acetamide

N-[4-[[(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]phenyl]acetamide (PubChem CID 1417376) has the molecular formula C23H15BrN4O3S and a molecular weight of 507.37 g/mol. Its IUPAC name is N-[4-[[(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]phenyl]acetamide
• PubChem CID: 1417376
• Molecular Formula: C23H15BrN4O3S
• Molecular Weight: 507.37 g/mol
• Exact Mass: 506.00
• IUPAC Name: N-[4-[[(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(N/C=C(\C#N)c2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)cc1
• InChI: InChI=1S/C23H15BrN4O3S/c1-13(29)27-18-5-3-17(4-6-18)26-11-15(10-25)22-28-20(12-32-22)19-9-14-8-16(24)2-7-21(14)31-23(19)30/h2-9,11-12,26H,1H3,(H,27,29)/b15-11+
• InChIKey: WPDZVLFDAUNWGG-RVDMUPIBSA-N
• XLogP: 5.61
• TPSA: 108.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.37
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 N-[4-[[(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]phenyl]acetamide?

The IUPAC name of N-[4-[[(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]phenyl]acetamide (CID 1417376) is N-[4-[[(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]phenyl]acetamide.

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

The canonical SMILES for N-[4-[[(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]phenyl]acetamide is CC(=O)Nc1ccc(N/C=C(\C#N)c2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)cc1.

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

The InChIKey is WPDZVLFDAUNWGG-RVDMUPIBSA-N. The full InChI is InChI=1S/C23H15BrN4O3S/c1-13(29)27-18-5-3-17(4-6-18)26-11-15(10-25)22-28-20(12-32-22)19-9-14-8-16(24)2-7-21(14)31-23(19)30/h2-9,11-12,26H,1H3,(H,27,29)/b15-11+.

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

N-[4-[[(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]phenyl]acetamide has a molecular weight of 507.37 g/mol, XLogP of 5.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]phenyl]acetamide is sourced from PubChem (CID 1417376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).