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

C27H28N4O2S — CID 1050184

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

(5Z)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 1050184) has the molecular formula C27H28N4O2S and a molecular weight of 472.61 g/mol. Its IUPAC name is (5Z)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
• PubChem CID: 1050184
• Molecular Formula: C27H28N4O2S
• Molecular Weight: 472.61 g/mol
• Exact Mass: 472.19
• IUPAC Name: (5Z)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
• SMILES: Cc1ccc(C)c(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3C[C@H](C)O[C@@H](C)C3)=NC2=O)c1
• InChI: InChI=1S/C27H28N4O2S/c1-17-10-11-18(2)23(12-17)25-21(16-31(29-25)22-8-6-5-7-9-22)13-24-26(32)28-27(34-24)30-14-19(3)33-20(4)15-30/h5-13,16,19-20H,14-15H2,1-4H3/b24-13-/t19-,20-/m0/s1
• InChIKey: AWGVEHQOJNUJEQ-LSWZVTSFSA-N
• XLogP: 5.24
• TPSA: 59.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.61
LogP ≤ 5	5.24
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)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one?

The IUPAC name of (5Z)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one (CID 1050184) is (5Z)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one.

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

The canonical SMILES for (5Z)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one is Cc1ccc(C)c(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3C[C@H](C)O[C@@H](C)C3)=NC2=O)c1.

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

The InChIKey is AWGVEHQOJNUJEQ-LSWZVTSFSA-N. The full InChI is InChI=1S/C27H28N4O2S/c1-17-10-11-18(2)23(12-17)25-21(16-31(29-25)22-8-6-5-7-9-22)13-24-26(32)28-27(34-24)30-14-19(3)33-20(4)15-30/h5-13,16,19-20H,14-15H2,1-4H3/b24-13-/t19-,20-/m0/s1.

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

(5Z)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 472.61 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 1050184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).