2-[2-chloro-6-ethoxy-4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide

C25H21ClN2O5S2 — CID 126272538

About 2-[2-chloro-6-ethoxy-4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide

2-[2-chloro-6-ethoxy-4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide (PubChem CID 126272538) has the molecular formula C25H21ClN2O5S2 and a molecular weight of 529.04 g/mol. Its IUPAC name is 2-[2-chloro-6-ethoxy-4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[2-chloro-6-ethoxy-4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
• PubChem CID: 126272538
• Molecular Formula: C25H21ClN2O5S2
• Molecular Weight: 529.04 g/mol
• Exact Mass: 528.06
• IUPAC Name: 2-[2-chloro-6-ethoxy-4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
• SMILES: CCOc1cc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)cc(Cl)c1OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C25H21ClN2O5S2/c1-2-31-20-12-16(13-21-24(30)28(25(34)35-21)14-18-9-6-10-32-18)11-19(26)23(20)33-15-22(29)27-17-7-4-3-5-8-17/h3-13H,2,14-15H2,1H3,(H,27,29)/b21-13-
• InChIKey: WGBWRBXKVVKPMR-BKUYFWCQSA-N
• XLogP: 5.75
• TPSA: 81.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.04
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-ethoxy-4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide?

The IUPAC name of 2-[2-chloro-6-ethoxy-4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide (CID 126272538) is 2-[2-chloro-6-ethoxy-4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide.

What is the SMILES notation for 2-[2-chloro-6-ethoxy-4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide?

The canonical SMILES for 2-[2-chloro-6-ethoxy-4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide is CCOc1cc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)cc(Cl)c1OCC(=O)Nc1ccccc1.

What is the InChIKey of 2-[2-chloro-6-ethoxy-4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide?

The InChIKey is WGBWRBXKVVKPMR-BKUYFWCQSA-N. The full InChI is InChI=1S/C25H21ClN2O5S2/c1-2-31-20-12-16(13-21-24(30)28(25(34)35-21)14-18-9-6-10-32-18)11-19(26)23(20)33-15-22(29)27-17-7-4-3-5-8-17/h3-13H,2,14-15H2,1H3,(H,27,29)/b21-13-.

What are the key properties of 2-[2-chloro-6-ethoxy-4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide?

2-[2-chloro-6-ethoxy-4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide has a molecular weight of 529.04 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-6-ethoxy-4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide is sourced from PubChem (CID 126272538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).