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

C28H29BrN4O5S — CID 45125189

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

acetic acid;(5Z)-5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one (PubChem CID 45125189) has the molecular formula C28H29BrN4O5S and a molecular weight of 613.53 g/mol. Its IUPAC name is acetic acid;(5Z)-5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: acetic acid;(5Z)-5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one
• PubChem CID: 45125189
• Molecular Formula: C28H29BrN4O5S
• Molecular Weight: 613.53 g/mol
• Exact Mass: 612.10
• IUPAC Name: acetic acid;(5Z)-5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one
• SMILES: CC(=O)O.COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CC(C)OC(C)C3)=NC2=O)cc1Br
• InChI: InChI=1S/C26H25BrN4O3S.C2H4O2/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;1-2(3)4/h4-12,15-17H,13-14H2,1-3H3;1H3,(H,3,4)/b23-12-
• InChIKey: SFHBBHBIGMCVJX-DYHCZZJSSA-N
• XLogP: 5.48
• TPSA: 106.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.53
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 acetic acid;(5Z)-5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one?

The IUPAC name of acetic acid;(5Z)-5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one (CID 45125189) is acetic acid;(5Z)-5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one.

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

The canonical SMILES for acetic acid;(5Z)-5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one is CC(=O)O.COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CC(C)OC(C)C3)=NC2=O)cc1Br.

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

The InChIKey is SFHBBHBIGMCVJX-DYHCZZJSSA-N. The full InChI is InChI=1S/C26H25BrN4O3S.C2H4O2/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;1-2(3)4/h4-12,15-17H,13-14H2,1-3H3;1H3,(H,3,4)/b23-12-;.

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

acetic acid;(5Z)-5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one has a molecular weight of 613.53 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(5Z)-5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 45125189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).