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

C27H23N3O3S — CID 50740940

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

(5Z)-5-[(2-methoxyphenyl)methylidene]-2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one (PubChem CID 50740940) has the molecular formula C27H23N3O3S and a molecular weight of 469.57 g/mol. Its IUPAC name is (5Z)-5-[(2-methoxyphenyl)methylidene]-2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(2-methoxyphenyl)methylidene]-2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
• PubChem CID: 50740940
• Molecular Formula: C27H23N3O3S
• Molecular Weight: 469.57 g/mol
• Exact Mass: 469.15
• IUPAC Name: (5Z)-5-[(2-methoxyphenyl)methylidene]-2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
• SMILES: COc1ccc(C2CC(c3ccccc3)=NN2C2=NC(=O)/C(=C/c3ccccc3OC)S2)cc1
• InChI: InChI=1S/C27H23N3O3S/c1-32-21-14-12-19(13-15-21)23-17-22(18-8-4-3-5-9-18)29-30(23)27-28-26(31)25(34-27)16-20-10-6-7-11-24(20)33-2/h3-16,23H,17H2,1-2H3/b25-16-
• InChIKey: VRXLMDUCNUPQLP-XYGWBWBKSA-N
• XLogP: 5.53
• TPSA: 63.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.57
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of (5Z)-5-[(2-methoxyphenyl)methylidene]-2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one (CID 50740940) is (5Z)-5-[(2-methoxyphenyl)methylidene]-2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one.

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

The canonical SMILES for (5Z)-5-[(2-methoxyphenyl)methylidene]-2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one is COc1ccc(C2CC(c3ccccc3)=NN2C2=NC(=O)/C(=C/c3ccccc3OC)S2)cc1.

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

The InChIKey is VRXLMDUCNUPQLP-XYGWBWBKSA-N. The full InChI is InChI=1S/C27H23N3O3S/c1-32-21-14-12-19(13-15-21)23-17-22(18-8-4-3-5-9-18)29-30(23)27-28-26(31)25(34-27)16-20-10-6-7-11-24(20)33-2/h3-16,23H,17H2,1-2H3/b25-16-.

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

(5Z)-5-[(2-methoxyphenyl)methylidene]-2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one has a molecular weight of 469.57 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(2-methoxyphenyl)methylidene]-2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 50740940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).