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

C30H25ClN4O3S — CID 2130116

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

(5Z)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one (PubChem CID 2130116) has the molecular formula C30H25ClN4O3S and a molecular weight of 557.08 g/mol. Its IUPAC name is (5Z)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
• PubChem CID: 2130116
• Molecular Formula: C30H25ClN4O3S
• Molecular Weight: 557.08 g/mol
• Exact Mass: 556.13
• IUPAC Name: (5Z)-5-[[3-[4-[(2-chlorophenyl)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-c1ccc(OCc2ccccc2Cl)cc1
• InChI: InChI=1S/C30H25ClN4O3S/c31-26-9-5-4-6-22(26)20-38-25-12-10-21(11-13-25)28-23(19-35(33-28)24-7-2-1-3-8-24)18-27-29(36)32-30(39-27)34-14-16-37-17-15-34/h1-13,18-19H,14-17,20H2/b27-18-
• InChIKey: RWLMHXAPUPIAMH-IMRQLAEWSA-N
• XLogP: 6.07
• 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	557.08
LogP ≤ 5	6.07
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-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?

The IUPAC name of (5Z)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one (CID 2130116) is (5Z)-5-[[3-[4-[(2-chlorophenyl)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-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?

The canonical SMILES for (5Z)-5-[[3-[4-[(2-chlorophenyl)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-c1ccc(OCc2ccccc2Cl)cc1.

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

The InChIKey is RWLMHXAPUPIAMH-IMRQLAEWSA-N. The full InChI is InChI=1S/C30H25ClN4O3S/c31-26-9-5-4-6-22(26)20-38-25-12-10-21(11-13-25)28-23(19-35(33-28)24-7-2-1-3-8-24)18-27-29(36)32-30(39-27)34-14-16-37-17-15-34/h1-13,18-19H,14-17,20H2/b27-18-.

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

(5Z)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one has a molecular weight of 557.08 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one is sourced from PubChem (CID 2130116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).