methyl (2Z)-2-[2-[(3R)-5-(furan-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-ylidene]acetate

C20H17N3O5S — CID 7870189

About methyl (2Z)-2-[2-[(3R)-5-(furan-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-ylidene]acetate

methyl (2Z)-2-[2-[(3R)-5-(furan-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-ylidene]acetate (PubChem CID 7870189) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is methyl (2Z)-2-[2-[(3R)-5-(furan-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-ylidene]acetate.

Molecular Properties

• Compound Name: methyl (2Z)-2-[2-[(3R)-5-(furan-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-ylidene]acetate
• PubChem CID: 7870189
• Molecular Formula: C20H17N3O5S
• Molecular Weight: 411.44 g/mol
• Exact Mass: 411.09
• IUPAC Name: methyl (2Z)-2-[2-[(3R)-5-(furan-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-ylidene]acetate
• SMILES: COC(=O)/C=C1\SC(N2N=C(c3ccco3)C[C@@H]2c2ccc(OC)cc2)=NC1=O
• InChI: InChI=1S/C20H17N3O5S/c1-26-13-7-5-12(6-8-13)15-10-14(16-4-3-9-28-16)22-23(15)20-21-19(25)17(29-20)11-18(24)27-2/h3-9,11,15H,10H2,1-2H3/b17-11-/t15-/m1/s1
• InChIKey: LOXXGBGQRUVLRK-QJISPJEISA-N
• XLogP: 3.13
• TPSA: 93.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.44
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 methyl (2Z)-2-[2-[(3R)-5-(furan-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-ylidene]acetate?

The IUPAC name of methyl (2Z)-2-[2-[(3R)-5-(furan-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-ylidene]acetate (CID 7870189) is methyl (2Z)-2-[2-[(3R)-5-(furan-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-ylidene]acetate.

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

The canonical SMILES for methyl (2Z)-2-[2-[(3R)-5-(furan-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-ylidene]acetate is COC(=O)/C=C1\SC(N2N=C(c3ccco3)C[C@@H]2c2ccc(OC)cc2)=NC1=O.

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

The InChIKey is LOXXGBGQRUVLRK-QJISPJEISA-N. The full InChI is InChI=1S/C20H17N3O5S/c1-26-13-7-5-12(6-8-13)15-10-14(16-4-3-9-28-16)22-23(15)20-21-19(25)17(29-20)11-18(24)27-2/h3-9,11,15H,10H2,1-2H3/b17-11-/t15-/m1/s1.

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

methyl (2Z)-2-[2-[(3R)-5-(furan-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-ylidene]acetate has a molecular weight of 411.44 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z)-2-[2-[(3R)-5-(furan-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-ylidene]acetate is sourced from PubChem (CID 7870189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).