3-(2-chloro-7-methylquinolin-3-yl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile

C25H14ClN3O2S — CID 2840096

About 3-(2-chloro-7-methylquinolin-3-yl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile

3-(2-chloro-7-methylquinolin-3-yl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 2840096) has the molecular formula C25H14ClN3O2S and a molecular weight of 455.93 g/mol. Its IUPAC name is 3-(2-chloro-7-methylquinolin-3-yl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-(2-chloro-7-methylquinolin-3-yl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 2840096
• Molecular Formula: C25H14ClN3O2S
• Molecular Weight: 455.93 g/mol
• Exact Mass: 455.05
• IUPAC Name: 3-(2-chloro-7-methylquinolin-3-yl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: Cc1ccc2cc(C=C(C#N)c3nc(-c4cc5ccccc5oc4=O)cs3)c(Cl)nc2c1
• InChI: InChI=1S/C25H14ClN3O2S/c1-14-6-7-15-9-17(23(26)28-20(15)8-14)10-18(12-27)24-29-21(13-32-24)19-11-16-4-2-3-5-22(16)31-25(19)30/h2-11,13H,1H3
• InChIKey: KOISPWVGTRJJJK-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 79.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.93
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-7-methylquinolin-3-yl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The IUPAC name of 3-(2-chloro-7-methylquinolin-3-yl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 2840096) is 3-(2-chloro-7-methylquinolin-3-yl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile.

What is the SMILES notation for 3-(2-chloro-7-methylquinolin-3-yl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The canonical SMILES for 3-(2-chloro-7-methylquinolin-3-yl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is Cc1ccc2cc(C=C(C#N)c3nc(-c4cc5ccccc5oc4=O)cs3)c(Cl)nc2c1.

What is the InChIKey of 3-(2-chloro-7-methylquinolin-3-yl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The InChIKey is KOISPWVGTRJJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14ClN3O2S/c1-14-6-7-15-9-17(23(26)28-20(15)8-14)10-18(12-27)24-29-21(13-32-24)19-11-16-4-2-3-5-22(16)31-25(19)30/h2-11,13H,1H3.

What are the key properties of 3-(2-chloro-7-methylquinolin-3-yl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?

3-(2-chloro-7-methylquinolin-3-yl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 455.93 g/mol, XLogP of 6.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloro-7-methylquinolin-3-yl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 2840096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).