2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[(2-methylquinolin-8-yl)amino]prop-2-enenitrile

C25H15BrN4O2S — CID 4254440

About 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[(2-methylquinolin-8-yl)amino]prop-2-enenitrile

2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[(2-methylquinolin-8-yl)amino]prop-2-enenitrile (PubChem CID 4254440) has the molecular formula C25H15BrN4O2S and a molecular weight of 515.39 g/mol. Its IUPAC name is 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[(2-methylquinolin-8-yl)amino]prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[(2-methylquinolin-8-yl)amino]prop-2-enenitrile
• PubChem CID: 4254440
• Molecular Formula: C25H15BrN4O2S
• Molecular Weight: 515.39 g/mol
• Exact Mass: 514.01
• IUPAC Name: 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[(2-methylquinolin-8-yl)amino]prop-2-enenitrile
• SMILES: Cc1ccc2cccc(NC=C(C#N)c3nc(-c4cc5cc(Br)ccc5oc4=O)cs3)c2n1
• InChI: InChI=1S/C25H15BrN4O2S/c1-14-5-6-15-3-2-4-20(23(15)29-14)28-12-17(11-27)24-30-21(13-33-24)19-10-16-9-18(26)7-8-22(16)32-25(19)31/h2-10,12-13,28H,1H3
• InChIKey: CVUUVTDSLXRYKW-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 91.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.39
LogP ≤ 5	6.51
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-[(2-methylquinolin-8-yl)amino]prop-2-enenitrile?

The IUPAC name of 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[(2-methylquinolin-8-yl)amino]prop-2-enenitrile (CID 4254440) is 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[(2-methylquinolin-8-yl)amino]prop-2-enenitrile.

What is the SMILES notation for 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[(2-methylquinolin-8-yl)amino]prop-2-enenitrile?

The canonical SMILES for 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[(2-methylquinolin-8-yl)amino]prop-2-enenitrile is Cc1ccc2cccc(NC=C(C#N)c3nc(-c4cc5cc(Br)ccc5oc4=O)cs3)c2n1.

What is the InChIKey of 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[(2-methylquinolin-8-yl)amino]prop-2-enenitrile?

The InChIKey is CVUUVTDSLXRYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15BrN4O2S/c1-14-5-6-15-3-2-4-20(23(15)29-14)28-12-17(11-27)24-30-21(13-33-24)19-10-16-9-18(26)7-8-22(16)32-25(19)31/h2-10,12-13,28H,1H3.

What are the key properties of 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[(2-methylquinolin-8-yl)amino]prop-2-enenitrile?

2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[(2-methylquinolin-8-yl)amino]prop-2-enenitrile has a molecular weight of 515.39 g/mol, XLogP of 6.51, 4 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-[(2-methylquinolin-8-yl)amino]prop-2-enenitrile is sourced from PubChem (CID 4254440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).