(5Z)-5-[[4-[3-chloro-4-(4-propylpiperazin-1-yl)phenyl]quinazolin-6-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one

C29H31ClN6O2S — CID 86279037

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

(5Z)-5-[[4-[3-chloro-4-(4-propylpiperazin-1-yl)phenyl]quinazolin-6-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one (PubChem CID 86279037) has the molecular formula C29H31ClN6O2S and a molecular weight of 563.13 g/mol. Its IUPAC name is (5Z)-5-[[4-[3-chloro-4-(4-propylpiperazin-1-yl)phenyl]quinazolin-6-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[3-chloro-4-(4-propylpiperazin-1-yl)phenyl]quinazolin-6-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
• PubChem CID: 86279037
• Molecular Formula: C29H31ClN6O2S
• Molecular Weight: 563.13 g/mol
• Exact Mass: 562.19
• IUPAC Name: (5Z)-5-[[4-[3-chloro-4-(4-propylpiperazin-1-yl)phenyl]quinazolin-6-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
• SMILES: CCCN1CCN(c2ccc(-c3ncnc4ccc(/C=C5\SC(N6CCOCC6)=NC5=O)cc34)cc2Cl)CC1
• InChI: InChI=1S/C29H31ClN6O2S/c1-2-7-34-8-10-35(11-9-34)25-6-4-21(18-23(25)30)27-22-16-20(3-5-24(22)31-19-32-27)17-26-28(37)33-29(39-26)36-12-14-38-15-13-36/h3-6,16-19H,2,7-15H2,1H3/b26-17-
• InChIKey: PFZIGBSXPCEOIH-ONUIUJJFSA-N
• XLogP: 4.78
• TPSA: 74.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.13
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-chloro-4-(4-propylpiperazin-1-yl)phenyl]quinazolin-6-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?

The IUPAC name of (5Z)-5-[[4-[3-chloro-4-(4-propylpiperazin-1-yl)phenyl]quinazolin-6-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one (CID 86279037) is (5Z)-5-[[4-[3-chloro-4-(4-propylpiperazin-1-yl)phenyl]quinazolin-6-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one.

What is the SMILES notation for (5Z)-5-[[4-[3-chloro-4-(4-propylpiperazin-1-yl)phenyl]quinazolin-6-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?

The canonical SMILES for (5Z)-5-[[4-[3-chloro-4-(4-propylpiperazin-1-yl)phenyl]quinazolin-6-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one is CCCN1CCN(c2ccc(-c3ncnc4ccc(/C=C5\SC(N6CCOCC6)=NC5=O)cc34)cc2Cl)CC1.

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

The InChIKey is PFZIGBSXPCEOIH-ONUIUJJFSA-N. The full InChI is InChI=1S/C29H31ClN6O2S/c1-2-7-34-8-10-35(11-9-34)25-6-4-21(18-23(25)30)27-22-16-20(3-5-24(22)31-19-32-27)17-26-28(37)33-29(39-26)36-12-14-38-15-13-36/h3-6,16-19H,2,7-15H2,1H3/b26-17-.

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

(5Z)-5-[[4-[3-chloro-4-(4-propylpiperazin-1-yl)phenyl]quinazolin-6-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one has a molecular weight of 563.13 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-[3-chloro-4-(4-propylpiperazin-1-yl)phenyl]quinazolin-6-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one is sourced from PubChem (CID 86279037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).