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

C22H10BrClF3N3O2S — CID 4872117

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

2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[4-chloro-2-(trifluoromethyl)anilino]prop-2-enenitrile (PubChem CID 4872117) has the molecular formula C22H10BrClF3N3O2S and a molecular weight of 552.76 g/mol. Its IUPAC name is 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[4-chloro-2-(trifluoromethyl)anilino]prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[4-chloro-2-(trifluoromethyl)anilino]prop-2-enenitrile
• PubChem CID: 4872117
• Molecular Formula: C22H10BrClF3N3O2S
• Molecular Weight: 552.76 g/mol
• Exact Mass: 550.93
• IUPAC Name: 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[4-chloro-2-(trifluoromethyl)anilino]prop-2-enenitrile
• SMILES: N#CC(=CNc1ccc(Cl)cc1C(F)(F)F)c1nc(-c2cc3cc(Br)ccc3oc2=O)cs1
• InChI: InChI=1S/C22H10BrClF3N3O2S/c23-13-1-4-19-11(5-13)6-15(21(31)32-19)18-10-33-20(30-18)12(8-28)9-29-17-3-2-14(24)7-16(17)22(25,26)27/h1-7,9-10,29H
• InChIKey: VHBOBNLFVKQALY-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 78.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.76
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
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 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[4-chloro-2-(trifluoromethyl)anilino]prop-2-enenitrile?

The IUPAC name of 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[4-chloro-2-(trifluoromethyl)anilino]prop-2-enenitrile (CID 4872117) is 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[4-chloro-2-(trifluoromethyl)anilino]prop-2-enenitrile.

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

The canonical SMILES for 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[4-chloro-2-(trifluoromethyl)anilino]prop-2-enenitrile is N#CC(=CNc1ccc(Cl)cc1C(F)(F)F)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-[4-chloro-2-(trifluoromethyl)anilino]prop-2-enenitrile?

The InChIKey is VHBOBNLFVKQALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10BrClF3N3O2S/c23-13-1-4-19-11(5-13)6-15(21(31)32-19)18-10-33-20(30-18)12(8-28)9-29-17-3-2-14(24)7-16(17)22(25,26)27/h1-7,9-10,29H.

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

2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[4-chloro-2-(trifluoromethyl)anilino]prop-2-enenitrile has a molecular weight of 552.76 g/mol, XLogP of 7.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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-chloro-2-(trifluoromethyl)anilino]prop-2-enenitrile is sourced from PubChem (CID 4872117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).