ethyl (2Z)-2-[3-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

C19H22N4O3S2 — CID 8538231

About ethyl (2Z)-2-[3-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

ethyl (2Z)-2-[3-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 8538231) has the molecular formula C19H22N4O3S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is ethyl (2Z)-2-[3-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-[3-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
• PubChem CID: 8538231
• Molecular Formula: C19H22N4O3S2
• Molecular Weight: 418.54 g/mol
• Exact Mass: 418.11
• IUPAC Name: ethyl (2Z)-2-[3-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
• SMILES: CCOC(=O)/C=C1\SCC(=O)N1CCSc1nnc(-c2ccccc2)n1CC
• InChI: InChI=1S/C19H22N4O3S2/c1-3-22-18(14-8-6-5-7-9-14)20-21-19(22)27-11-10-23-15(24)13-28-16(23)12-17(25)26-4-2/h5-9,12H,3-4,10-11,13H2,1-2H3/b16-12-
• InChIKey: IWCQYQOIXYGBNR-VBKFSLOCSA-N
• XLogP: 3.04
• TPSA: 77.32 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.54
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?

The IUPAC name of ethyl (2Z)-2-[3-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 8538231) is ethyl (2Z)-2-[3-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

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

The canonical SMILES for ethyl (2Z)-2-[3-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)/C=C1\SCC(=O)N1CCSc1nnc(-c2ccccc2)n1CC.

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

The InChIKey is IWCQYQOIXYGBNR-VBKFSLOCSA-N. The full InChI is InChI=1S/C19H22N4O3S2/c1-3-22-18(14-8-6-5-7-9-14)20-21-19(22)27-11-10-23-15(24)13-28-16(23)12-17(25)26-4-2/h5-9,12H,3-4,10-11,13H2,1-2H3/b16-12-.

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

ethyl (2Z)-2-[3-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 418.54 g/mol, XLogP of 3.04, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[3-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 8538231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).