(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one

C28H25N3O4S — CID 94534261

About (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one

(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one (PubChem CID 94534261) has the molecular formula C28H25N3O4S and a molecular weight of 499.59 g/mol. Its IUPAC name is (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one.

Molecular Properties

• Compound Name: (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one
• PubChem CID: 94534261
• Molecular Formula: C28H25N3O4S
• Molecular Weight: 499.59 g/mol
• Exact Mass: 499.16
• IUPAC Name: (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one
• SMILES: COc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)S/C2=C\c2ccc(OC)c(OC)c2)cc1
• InChI: InChI=1S/C28H25N3O4S/c1-33-21-12-10-20(11-13-21)23-17-22(19-7-5-4-6-8-19)30-31(23)27-26(36-28(32)29-27)16-18-9-14-24(34-2)25(15-18)35-3/h4-16,23H,17H2,1-3H3/b26-16-/t23-/m1/s1
• InChIKey: NZMDLVPLMPEWNY-IPLHSMHLSA-N
• XLogP: 6.17
• TPSA: 72.72 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.59
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one?

The IUPAC name of (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one (CID 94534261) is (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one.

What is the SMILES notation for (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one?

The canonical SMILES for (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one is COc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)S/C2=C\c2ccc(OC)c(OC)c2)cc1.

What is the InChIKey of (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one?

The InChIKey is NZMDLVPLMPEWNY-IPLHSMHLSA-N. The full InChI is InChI=1S/C28H25N3O4S/c1-33-21-12-10-20(11-13-21)23-17-22(19-7-5-4-6-8-19)30-31(23)27-26(36-28(32)29-27)16-18-9-14-24(34-2)25(15-18)35-3/h4-16,23H,17H2,1-3H3/b26-16-/t23-/m1/s1.

What are the key properties of (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one?

(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one has a molecular weight of 499.59 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one is sourced from PubChem (CID 94534261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).