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

C29H32N4O2S2 — CID 6579735

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

(5Z)-5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one (PubChem CID 6579735) has the molecular formula C29H32N4O2S2 and a molecular weight of 532.74 g/mol. Its IUPAC name is (5Z)-5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one
• PubChem CID: 6579735
• Molecular Formula: C29H32N4O2S2
• Molecular Weight: 532.74 g/mol
• Exact Mass: 532.20
• IUPAC Name: (5Z)-5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one
• SMILES: CCCCSc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3C[C@@H](C)O[C@@H](C)C3)=NC2=O)cc1
• InChI: InChI=1S/C29H32N4O2S2/c1-4-5-15-36-25-13-11-22(12-14-25)27-23(19-33(31-27)24-9-7-6-8-10-24)16-26-28(34)30-29(37-26)32-17-20(2)35-21(3)18-32/h6-14,16,19-21H,4-5,15,17-18H2,1-3H3/b26-16-/t20-,21+
• InChIKey: UAKUXDBXZAFKIO-GNUDVLMQSA-N
• XLogP: 6.51
• TPSA: 59.72 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.74
LogP ≤ 5	6.51
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5Z)-5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one (CID 6579735) is (5Z)-5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one.

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

The canonical SMILES for (5Z)-5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one is CCCCSc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3C[C@@H](C)O[C@@H](C)C3)=NC2=O)cc1.

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

The InChIKey is UAKUXDBXZAFKIO-GNUDVLMQSA-N. The full InChI is InChI=1S/C29H32N4O2S2/c1-4-5-15-36-25-13-11-22(12-14-25)27-23(19-33(31-27)24-9-7-6-8-10-24)16-26-28(34)30-29(37-26)32-17-20(2)35-21(3)18-32/h6-14,16,19-21H,4-5,15,17-18H2,1-3H3/b26-16-/t20-,21+.

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

(5Z)-5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one has a molecular weight of 532.74 g/mol, XLogP of 6.51, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 6579735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).