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

C27H22FN3O3S — CID 50740655

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

(5Z)-2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 50740655) has the molecular formula C27H22FN3O3S and a molecular weight of 487.56 g/mol. Its IUPAC name is (5Z)-2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazol-4-one
• PubChem CID: 50740655
• Molecular Formula: C27H22FN3O3S
• Molecular Weight: 487.56 g/mol
• Exact Mass: 487.14
• IUPAC Name: (5Z)-2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazol-4-one
• SMILES: COc1ccc(C2=NN(C3=NC(=O)/C(=C/c4ccc(F)cc4)S3)C(c3ccc(OC)cc3)C2)cc1
• InChI: InChI=1S/C27H22FN3O3S/c1-33-21-11-5-18(6-12-21)23-16-24(19-7-13-22(34-2)14-8-19)31(30-23)27-29-26(32)25(35-27)15-17-3-9-20(28)10-4-17/h3-15,24H,16H2,1-2H3/b25-15-
• InChIKey: HQHNFDCTJPJQSQ-MYYYXRDXSA-N
• XLogP: 5.66
• TPSA: 63.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.56
LogP ≤ 5	5.66
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)-2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazol-4-one?

The IUPAC name of (5Z)-2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazol-4-one (CID 50740655) is (5Z)-2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazol-4-one.

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

The canonical SMILES for (5Z)-2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazol-4-one is COc1ccc(C2=NN(C3=NC(=O)/C(=C/c4ccc(F)cc4)S3)C(c3ccc(OC)cc3)C2)cc1.

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

The InChIKey is HQHNFDCTJPJQSQ-MYYYXRDXSA-N. The full InChI is InChI=1S/C27H22FN3O3S/c1-33-21-11-5-18(6-12-21)23-16-24(19-7-13-22(34-2)14-8-19)31(30-23)27-29-26(32)25(35-27)15-17-3-9-20(28)10-4-17/h3-15,24H,16H2,1-2H3/b25-15-.

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

(5Z)-2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 487.56 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 50740655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).