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

C27H24N4O3S — CID 6573427

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

(5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one (PubChem CID 6573427) has the molecular formula C27H24N4O3S and a molecular weight of 484.58 g/mol. Its IUPAC name is (5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one
• PubChem CID: 6573427
• Molecular Formula: C27H24N4O3S
• Molecular Weight: 484.58 g/mol
• Exact Mass: 484.16
• IUPAC Name: (5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one
• SMILES: C[C@H]1CN(C2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3cc4ccccc4o3)S2)C[C@H](C)O1
• InChI: InChI=1S/C27H24N4O3S/c1-17-14-30(15-18(2)33-17)27-28-26(32)24(35-27)13-20-16-31(21-9-4-3-5-10-21)29-25(20)23-12-19-8-6-7-11-22(19)34-23/h3-13,16-18H,14-15H2,1-2H3/b24-13-/t17-,18-/m0/s1
• InChIKey: SMFDACZXJAVNJF-FYHPJVROSA-N
• XLogP: 5.36
• TPSA: 72.86 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.58
LogP ≤ 5	5.36
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-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one?

The IUPAC name of (5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one (CID 6573427) is (5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one.

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

The canonical SMILES for (5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one is C[C@H]1CN(C2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3cc4ccccc4o3)S2)C[C@H](C)O1.

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

The InChIKey is SMFDACZXJAVNJF-FYHPJVROSA-N. The full InChI is InChI=1S/C27H24N4O3S/c1-17-14-30(15-18(2)33-17)27-28-26(32)24(35-27)13-20-16-31(21-9-4-3-5-10-21)29-25(20)23-12-19-8-6-7-11-22(19)34-23/h3-13,16-18H,14-15H2,1-2H3/b24-13-/t17-,18-/m0/s1.

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

(5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one has a molecular weight of 484.58 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 6573427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).