ethyl (2Z)-2-[3-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

C18H19N3O6S — CID 9353980

About ethyl (2Z)-2-[3-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

ethyl (2Z)-2-[3-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 9353980) has the molecular formula C18H19N3O6S and a molecular weight of 405.43 g/mol. Its IUPAC name is ethyl (2Z)-2-[3-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-[3-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
• PubChem CID: 9353980
• Molecular Formula: C18H19N3O6S
• Molecular Weight: 405.43 g/mol
• Exact Mass: 405.10
• IUPAC Name: ethyl (2Z)-2-[3-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
• SMILES: CCOC(=O)/C=C1\SCC(=O)N1Cc1nc(-c2ccc(OC)cc2OC)no1
• InChI: InChI=1S/C18H19N3O6S/c1-4-26-17(23)8-16-21(15(22)10-28-16)9-14-19-18(20-27-14)12-6-5-11(24-2)7-13(12)25-3/h5-8H,4,9-10H2,1-3H3/b16-8-
• InChIKey: XNCJVISEBJZUKB-PXNMLYILSA-N
• XLogP: 2.23
• TPSA: 103.99 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.43
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[3-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?

The IUPAC name of ethyl (2Z)-2-[3-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 9353980) is ethyl (2Z)-2-[3-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

What is the SMILES notation for ethyl (2Z)-2-[3-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?

The canonical SMILES for ethyl (2Z)-2-[3-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)/C=C1\SCC(=O)N1Cc1nc(-c2ccc(OC)cc2OC)no1.

What is the InChIKey of ethyl (2Z)-2-[3-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?

The InChIKey is XNCJVISEBJZUKB-PXNMLYILSA-N. The full InChI is InChI=1S/C18H19N3O6S/c1-4-26-17(23)8-16-21(15(22)10-28-16)9-14-19-18(20-27-14)12-6-5-11(24-2)7-13(12)25-3/h5-8H,4,9-10H2,1-3H3/b16-8-.

What are the key properties of ethyl (2Z)-2-[3-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?

ethyl (2Z)-2-[3-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 405.43 g/mol, XLogP of 2.23, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[3-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 9353980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).