(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(5-methylfuran-2-yl)prop-2-enenitrile

C20H11BrN2O3S — CID 5345032

About (E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(5-methylfuran-2-yl)prop-2-enenitrile

(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(5-methylfuran-2-yl)prop-2-enenitrile (PubChem CID 5345032) has the molecular formula C20H11BrN2O3S and a molecular weight of 439.29 g/mol. Its IUPAC name is (E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(5-methylfuran-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(5-methylfuran-2-yl)prop-2-enenitrile
• PubChem CID: 5345032
• Molecular Formula: C20H11BrN2O3S
• Molecular Weight: 439.29 g/mol
• Exact Mass: 437.97
• IUPAC Name: (E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(5-methylfuran-2-yl)prop-2-enenitrile
• SMILES: Cc1ccc(/C=C(\C#N)c2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)o1
• InChI: InChI=1S/C20H11BrN2O3S/c1-11-2-4-15(25-11)7-13(9-22)19-23-17(10-27-19)16-8-12-6-14(21)3-5-18(12)26-20(16)24/h2-8,10H,1H3/b13-7+
• InChIKey: XLBCMEOWQUUDSN-NTUHNPAUSA-N
• XLogP: 5.64
• TPSA: 80.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.29
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 (E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(5-methylfuran-2-yl)prop-2-enenitrile?

The IUPAC name of (E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(5-methylfuran-2-yl)prop-2-enenitrile (CID 5345032) is (E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(5-methylfuran-2-yl)prop-2-enenitrile.

What is the SMILES notation for (E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(5-methylfuran-2-yl)prop-2-enenitrile?

The canonical SMILES for (E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(5-methylfuran-2-yl)prop-2-enenitrile is Cc1ccc(/C=C(\C#N)c2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)o1.

What is the InChIKey of (E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(5-methylfuran-2-yl)prop-2-enenitrile?

The InChIKey is XLBCMEOWQUUDSN-NTUHNPAUSA-N. The full InChI is InChI=1S/C20H11BrN2O3S/c1-11-2-4-15(25-11)7-13(9-22)19-23-17(10-27-19)16-8-12-6-14(21)3-5-18(12)26-20(16)24/h2-8,10H,1H3/b13-7+.

What are the key properties of (E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(5-methylfuran-2-yl)prop-2-enenitrile?

(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(5-methylfuran-2-yl)prop-2-enenitrile has a molecular weight of 439.29 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(5-methylfuran-2-yl)prop-2-enenitrile is sourced from PubChem (CID 5345032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).