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

C21H10BrClN2O2S — CID 2840499

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

2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2-chlorophenyl)prop-2-enenitrile (PubChem CID 2840499) has the molecular formula C21H10BrClN2O2S and a molecular weight of 469.75 g/mol. Its IUPAC name is 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2-chlorophenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2-chlorophenyl)prop-2-enenitrile
• PubChem CID: 2840499
• Molecular Formula: C21H10BrClN2O2S
• Molecular Weight: 469.75 g/mol
• Exact Mass: 467.93
• IUPAC Name: 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2-chlorophenyl)prop-2-enenitrile
• SMILES: N#CC(=Cc1ccccc1Cl)c1nc(-c2cc3cc(Br)ccc3oc2=O)cs1
• InChI: InChI=1S/C21H10BrClN2O2S/c22-15-5-6-19-13(8-15)9-16(21(26)27-19)18-11-28-20(25-18)14(10-24)7-12-3-1-2-4-17(12)23/h1-9,11H
• InChIKey: YEVAANTXDYPDEQ-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 66.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.75
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-(2-chlorophenyl)prop-2-enenitrile?

The IUPAC name of 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2-chlorophenyl)prop-2-enenitrile (CID 2840499) is 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2-chlorophenyl)prop-2-enenitrile.

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

The canonical SMILES for 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2-chlorophenyl)prop-2-enenitrile is N#CC(=Cc1ccccc1Cl)c1nc(-c2cc3cc(Br)ccc3oc2=O)cs1.

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

The InChIKey is YEVAANTXDYPDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10BrClN2O2S/c22-15-5-6-19-13(8-15)9-16(21(26)27-19)18-11-28-20(25-18)14(10-24)7-12-3-1-2-4-17(12)23/h1-9,11H.

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

2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2-chlorophenyl)prop-2-enenitrile has a molecular weight of 469.75 g/mol, XLogP of 6.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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-(2-chlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 2840499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).