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

C30H33N5OS — CID 86279116

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

(5Z)-5-[[4-[4-(4-propylpiperazin-1-yl)phenyl]quinolin-6-yl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one (PubChem CID 86279116) has the molecular formula C30H33N5OS and a molecular weight of 511.70 g/mol. Its IUPAC name is (5Z)-5-[[4-[4-(4-propylpiperazin-1-yl)phenyl]quinolin-6-yl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[4-(4-propylpiperazin-1-yl)phenyl]quinolin-6-yl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
• PubChem CID: 86279116
• Molecular Formula: C30H33N5OS
• Molecular Weight: 511.70 g/mol
• Exact Mass: 511.24
• IUPAC Name: (5Z)-5-[[4-[4-(4-propylpiperazin-1-yl)phenyl]quinolin-6-yl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
• SMILES: CCCN1CCN(c2ccc(-c3ccnc4ccc(/C=C5\SC(N6CCCC6)=NC5=O)cc34)cc2)CC1
• InChI: InChI=1S/C30H33N5OS/c1-2-13-33-16-18-34(19-17-33)24-8-6-23(7-9-24)25-11-12-31-27-10-5-22(20-26(25)27)21-28-29(36)32-30(37-28)35-14-3-4-15-35/h5-12,20-21H,2-4,13-19H2,1H3/b28-21-
• InChIKey: NTABILPQAGYTEJ-HFTWOUSFSA-N
• XLogP: 5.50
• TPSA: 52.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.70
LogP ≤ 5	5.50
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-[4-(4-propylpiperazin-1-yl)phenyl]quinolin-6-yl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?

The IUPAC name of (5Z)-5-[[4-[4-(4-propylpiperazin-1-yl)phenyl]quinolin-6-yl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one (CID 86279116) is (5Z)-5-[[4-[4-(4-propylpiperazin-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-[4-(4-propylpiperazin-1-yl)phenyl]quinolin-6-yl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?

The canonical SMILES for (5Z)-5-[[4-[4-(4-propylpiperazin-1-yl)phenyl]quinolin-6-yl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one is CCCN1CCN(c2ccc(-c3ccnc4ccc(/C=C5\SC(N6CCCC6)=NC5=O)cc34)cc2)CC1.

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

The InChIKey is NTABILPQAGYTEJ-HFTWOUSFSA-N. The full InChI is InChI=1S/C30H33N5OS/c1-2-13-33-16-18-34(19-17-33)24-8-6-23(7-9-24)25-11-12-31-27-10-5-22(20-26(25)27)21-28-29(36)32-30(37-28)35-14-3-4-15-35/h5-12,20-21H,2-4,13-19H2,1H3/b28-21-.

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

(5Z)-5-[[4-[4-(4-propylpiperazin-1-yl)phenyl]quinolin-6-yl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one has a molecular weight of 511.70 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-[4-(4-propylpiperazin-1-yl)phenyl]quinolin-6-yl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one is sourced from PubChem (CID 86279116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).