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

C18H20N4O3S3 — CID 17431498

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

ethyl (2Z)-2-[3-[2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 17431498) has the molecular formula C18H20N4O3S3 and a molecular weight of 436.58 g/mol. Its IUPAC name is ethyl (2Z)-2-[3-[2-[(4-cyclopropyl-5-thiophen-2-yl-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-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
• PubChem CID: 17431498
• Molecular Formula: C18H20N4O3S3
• Molecular Weight: 436.58 g/mol
• Exact Mass: 436.07
• IUPAC Name: ethyl (2Z)-2-[3-[2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
• SMILES: CCOC(=O)/C=C1\SCC(=O)N1CCSc1nnc(-c2cccs2)n1C1CC1
• InChI: InChI=1S/C18H20N4O3S3/c1-2-25-16(24)10-15-21(14(23)11-28-15)7-9-27-18-20-19-17(13-4-3-8-26-13)22(18)12-5-6-12/h3-4,8,10,12H,2,5-7,9,11H2,1H3/b15-10-
• InChIKey: ISXVFHQSPIPUNV-GDNBJRDFSA-N
• XLogP: 3.41
• TPSA: 77.32 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.58
LogP ≤ 5	3.41
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-[2-[(4-cyclopropyl-5-thiophen-2-yl-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-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 17431498) is ethyl (2Z)-2-[3-[2-[(4-cyclopropyl-5-thiophen-2-yl-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-cyclopropyl-5-thiophen-2-yl-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-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)/C=C1\SCC(=O)N1CCSc1nnc(-c2cccs2)n1C1CC1.

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

The InChIKey is ISXVFHQSPIPUNV-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H20N4O3S3/c1-2-25-16(24)10-15-21(14(23)11-28-15)7-9-27-18-20-19-17(13-4-3-8-26-13)22(18)12-5-6-12/h3-4,8,10,12H,2,5-7,9,11H2,1H3/b15-10-.

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

ethyl (2Z)-2-[3-[2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 436.58 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[3-[2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 17431498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).