(5Z)-5-[[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one

C30H25FN4O3S — CID 2033783

About (5Z)-5-[[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one

(5Z)-5-[[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one (PubChem CID 2033783) has the molecular formula C30H25FN4O3S and a molecular weight of 540.62 g/mol. Its IUPAC name is (5Z)-5-[[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
• PubChem CID: 2033783
• Molecular Formula: C30H25FN4O3S
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.16
• IUPAC Name: (5Z)-5-[[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
• SMILES: O=C1N=C(N2CCOCC2)S/C1=C\c1cn(-c2ccccc2)nc1-c1cccc(OCc2ccc(F)cc2)c1
• InChI: InChI=1S/C30H25FN4O3S/c31-24-11-9-21(10-12-24)20-38-26-8-4-5-22(17-26)28-23(19-35(33-28)25-6-2-1-3-7-25)18-27-29(36)32-30(39-27)34-13-15-37-16-14-34/h1-12,17-19H,13-16,20H2/b27-18-
• InChIKey: KQOSOJUXOXPRFP-IMRQLAEWSA-N
• XLogP: 5.56
• TPSA: 68.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?

The IUPAC name of (5Z)-5-[[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one (CID 2033783) is (5Z)-5-[[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one.

What is the SMILES notation for (5Z)-5-[[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?

The canonical SMILES for (5Z)-5-[[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one is O=C1N=C(N2CCOCC2)S/C1=C\c1cn(-c2ccccc2)nc1-c1cccc(OCc2ccc(F)cc2)c1.

What is the InChIKey of (5Z)-5-[[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?

The InChIKey is KQOSOJUXOXPRFP-IMRQLAEWSA-N. The full InChI is InChI=1S/C30H25FN4O3S/c31-24-11-9-21(10-12-24)20-38-26-8-4-5-22(17-26)28-23(19-35(33-28)25-6-2-1-3-7-25)18-27-29(36)32-30(39-27)34-13-15-37-16-14-34/h1-12,17-19H,13-16,20H2/b27-18-.

What are the key properties of (5Z)-5-[[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?

(5Z)-5-[[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one has a molecular weight of 540.62 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one is sourced from PubChem (CID 2033783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).