(5Z)-5-[[4-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)phenyl]quinolin-6-yl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one

C30H32FN5OS — CID 86279644

About (5Z)-5-[[4-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)phenyl]quinolin-6-yl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one

(5Z)-5-[[4-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)phenyl]quinolin-6-yl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one (PubChem CID 86279644) has the molecular formula C30H32FN5OS and a molecular weight of 529.69 g/mol. Its IUPAC name is (5Z)-5-[[4-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)phenyl]quinolin-6-yl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)phenyl]quinolin-6-yl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
• PubChem CID: 86279644
• Molecular Formula: C30H32FN5OS
• Molecular Weight: 529.69 g/mol
• Exact Mass: 529.23
• IUPAC Name: (5Z)-5-[[4-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)phenyl]quinolin-6-yl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
• SMILES: CC(C)N1CCN(c2ccc(-c3ccnc4ccc(/C=C5\SC(N6CCCC6)=NC5=O)cc34)cc2F)CC1
• InChI: InChI=1S/C30H32FN5OS/c1-20(2)34-13-15-35(16-14-34)27-8-6-22(19-25(27)31)23-9-10-32-26-7-5-21(17-24(23)26)18-28-29(37)33-30(38-28)36-11-3-4-12-36/h5-10,17-20H,3-4,11-16H2,1-2H3/b28-18-
• InChIKey: SNHCTBXATBOHST-VEILYXNESA-N
• XLogP: 5.64
• TPSA: 52.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.69
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)phenyl]quinolin-6-yl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?

The IUPAC name of (5Z)-5-[[4-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)phenyl]quinolin-6-yl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one (CID 86279644) is (5Z)-5-[[4-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)phenyl]quinolin-6-yl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one.

What is the SMILES notation for (5Z)-5-[[4-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)phenyl]quinolin-6-yl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?

The canonical SMILES for (5Z)-5-[[4-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)phenyl]quinolin-6-yl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one is CC(C)N1CCN(c2ccc(-c3ccnc4ccc(/C=C5\SC(N6CCCC6)=NC5=O)cc34)cc2F)CC1.

What is the InChIKey of (5Z)-5-[[4-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)phenyl]quinolin-6-yl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?

The InChIKey is SNHCTBXATBOHST-VEILYXNESA-N. The full InChI is InChI=1S/C30H32FN5OS/c1-20(2)34-13-15-35(16-14-34)27-8-6-22(19-25(27)31)23-9-10-32-26-7-5-21(17-24(23)26)18-28-29(37)33-30(38-28)36-11-3-4-12-36/h5-10,17-20H,3-4,11-16H2,1-2H3/b28-18-.

What are the key properties of (5Z)-5-[[4-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)phenyl]quinolin-6-yl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?

(5Z)-5-[[4-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)phenyl]quinolin-6-yl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one has a molecular weight of 529.69 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)phenyl]quinolin-6-yl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one is sourced from PubChem (CID 86279644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).