(5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one

C26H25ClN4O3S — CID 45128885

About (5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one

(5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one (PubChem CID 45128885) has the molecular formula C26H25ClN4O3S and a molecular weight of 509.03 g/mol. Its IUPAC name is (5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one
• PubChem CID: 45128885
• Molecular Formula: C26H25ClN4O3S
• Molecular Weight: 509.03 g/mol
• Exact Mass: 508.13
• IUPAC Name: (5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one
• SMILES: COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CC(C)OC(C)C3)=NC2=O)cc1Cl
• InChI: InChI=1S/C26H25ClN4O3S/c1-16-13-30(14-17(2)34-16)26-28-25(32)23(35-26)12-19-15-31(20-7-5-4-6-8-20)29-24(19)18-9-10-22(33-3)21(27)11-18/h4-12,15-17H,13-14H2,1-3H3/b23-12-
• InChIKey: RLHRJRKDJMNLMI-FMCGGJTJSA-N
• XLogP: 5.28
• TPSA: 68.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.03
LogP ≤ 5	5.28
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-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one?

The IUPAC name of (5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one (CID 45128885) is (5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one.

What is the SMILES notation for (5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one?

The canonical SMILES for (5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one is COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CC(C)OC(C)C3)=NC2=O)cc1Cl.

What is the InChIKey of (5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one?

The InChIKey is RLHRJRKDJMNLMI-FMCGGJTJSA-N. The full InChI is InChI=1S/C26H25ClN4O3S/c1-16-13-30(14-17(2)34-16)26-28-25(32)23(35-26)12-19-15-31(20-7-5-4-6-8-20)29-24(19)18-9-10-22(33-3)21(27)11-18/h4-12,15-17H,13-14H2,1-3H3/b23-12-.

What are the key properties of (5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one?

(5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one has a molecular weight of 509.03 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 45128885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).