ethyl 2-[2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-ylidene]acetate

C23H21N3O4S — CID 171851768

About ethyl 2-[2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-ylidene]acetate

ethyl 2-[2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-ylidene]acetate (PubChem CID 171851768) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is ethyl 2-[2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-ylidene]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-ylidene]acetate
• PubChem CID: 171851768
• Molecular Formula: C23H21N3O4S
• Molecular Weight: 435.51 g/mol
• Exact Mass: 435.13
• IUPAC Name: ethyl 2-[2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-ylidene]acetate
• SMILES: CCOC(=O)C=C1SC(N2N=C(c3ccc(OC)cc3)CC2c2ccccc2)=NC1=O
• InChI: InChI=1S/C23H21N3O4S/c1-3-30-21(27)14-20-22(28)24-23(31-20)26-19(16-7-5-4-6-8-16)13-18(25-26)15-9-11-17(29-2)12-10-15/h4-12,14,19H,3,13H2,1-2H3
• InChIKey: LEXWHYZTECICLT-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 80.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.51
LogP ≤ 5	3.92
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 ethyl 2-[2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-ylidene]acetate?

The IUPAC name of ethyl 2-[2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-ylidene]acetate (CID 171851768) is ethyl 2-[2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-ylidene]acetate.

What is the SMILES notation for ethyl 2-[2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-ylidene]acetate?

The canonical SMILES for ethyl 2-[2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-ylidene]acetate is CCOC(=O)C=C1SC(N2N=C(c3ccc(OC)cc3)CC2c2ccccc2)=NC1=O.

What is the InChIKey of ethyl 2-[2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-ylidene]acetate?

The InChIKey is LEXWHYZTECICLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-3-30-21(27)14-20-22(28)24-23(31-20)26-19(16-7-5-4-6-8-16)13-18(25-26)15-9-11-17(29-2)12-10-15/h4-12,14,19H,3,13H2,1-2H3.

What are the key properties of ethyl 2-[2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-ylidene]acetate?

ethyl 2-[2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-ylidene]acetate has a molecular weight of 435.51 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-ylidene]acetate is sourced from PubChem (CID 171851768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).