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

C29H32N4O3S — CID 25397766

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

(5Z)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 25397766) has the molecular formula C29H32N4O3S and a molecular weight of 516.67 g/mol. Its IUPAC name is (5Z)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-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-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
• PubChem CID: 25397766
• Molecular Formula: C29H32N4O3S
• Molecular Weight: 516.67 g/mol
• Exact Mass: 516.22
• IUPAC Name: (5Z)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
• SMILES: Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3C[C@H](C)O[C@@H](C)C3)=NC2=O)ccc1OC(C)C
• InChI: InChI=1S/C29H32N4O3S/c1-18(2)35-25-12-11-22(13-19(25)3)27-23(17-33(31-27)24-9-7-6-8-10-24)14-26-28(34)30-29(37-26)32-15-20(4)36-21(5)16-32/h6-14,17-18,20-21H,15-16H2,1-5H3/b26-14-/t20-,21-/m0/s1
• InChIKey: CWUFAKJSUJIGFP-IWVHASBQSA-N
• XLogP: 5.71
• TPSA: 68.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.67
LogP ≤ 5	5.71
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)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-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-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one (CID 25397766) is (5Z)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-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-(3-methyl-4-propan-2-yloxyphenyl)-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-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one is Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3C[C@H](C)O[C@@H](C)C3)=NC2=O)ccc1OC(C)C.

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

The InChIKey is CWUFAKJSUJIGFP-IWVHASBQSA-N. The full InChI is InChI=1S/C29H32N4O3S/c1-18(2)35-25-12-11-22(13-19(25)3)27-23(17-33(31-27)24-9-7-6-8-10-24)14-26-28(34)30-29(37-26)32-15-20(4)36-21(5)16-32/h6-14,17-18,20-21H,15-16H2,1-5H3/b26-14-/t20-,21-/m0/s1.

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

(5Z)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 516.67 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 25397766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).