2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-ethoxyanilino)prop-2-enenitrile

C23H16BrN3O3S — CID 4293025

About 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-ethoxyanilino)prop-2-enenitrile

2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-ethoxyanilino)prop-2-enenitrile (PubChem CID 4293025) has the molecular formula C23H16BrN3O3S and a molecular weight of 494.37 g/mol. Its IUPAC name is 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-ethoxyanilino)prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-ethoxyanilino)prop-2-enenitrile
• PubChem CID: 4293025
• Molecular Formula: C23H16BrN3O3S
• Molecular Weight: 494.37 g/mol
• Exact Mass: 493.01
• IUPAC Name: 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-ethoxyanilino)prop-2-enenitrile
• SMILES: CCOc1ccc(NC=C(C#N)c2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)cc1
• InChI: InChI=1S/C23H16BrN3O3S/c1-2-29-18-6-4-17(5-7-18)26-12-15(11-25)22-27-20(13-31-22)19-10-14-9-16(24)3-8-21(14)30-23(19)28/h3-10,12-13,26H,2H2,1H3
• InChIKey: DWMHKMSRGZDJCB-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 88.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.37
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
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 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-ethoxyanilino)prop-2-enenitrile?

The IUPAC name of 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-ethoxyanilino)prop-2-enenitrile (CID 4293025) is 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-ethoxyanilino)prop-2-enenitrile.

What is the SMILES notation for 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-ethoxyanilino)prop-2-enenitrile?

The canonical SMILES for 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-ethoxyanilino)prop-2-enenitrile is CCOc1ccc(NC=C(C#N)c2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)cc1.

What is the InChIKey of 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-ethoxyanilino)prop-2-enenitrile?

The InChIKey is DWMHKMSRGZDJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrN3O3S/c1-2-29-18-6-4-17(5-7-18)26-12-15(11-25)22-27-20(13-31-22)19-10-14-9-16(24)3-8-21(14)30-23(19)28/h3-10,12-13,26H,2H2,1H3.

What are the key properties of 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-ethoxyanilino)prop-2-enenitrile?

2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-ethoxyanilino)prop-2-enenitrile has a molecular weight of 494.37 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-ethoxyanilino)prop-2-enenitrile is sourced from PubChem (CID 4293025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).