2-[2-chloro-4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide

C24H18ClFN2O5S2 — CID 126258594

About 2-[2-chloro-4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide

2-[2-chloro-4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 126258594) has the molecular formula C24H18ClFN2O5S2 and a molecular weight of 533.00 g/mol. Its IUPAC name is 2-[2-chloro-4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-chloro-4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide
• PubChem CID: 126258594
• Molecular Formula: C24H18ClFN2O5S2
• Molecular Weight: 533.00 g/mol
• Exact Mass: 532.03
• IUPAC Name: 2-[2-chloro-4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide
• SMILES: COc1cc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)cc(Cl)c1OCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C24H18ClFN2O5S2/c1-31-19-10-14(11-20-23(30)28(24(34)35-20)12-15-5-4-8-32-15)9-16(25)22(19)33-13-21(29)27-18-7-3-2-6-17(18)26/h2-11H,12-13H2,1H3,(H,27,29)/b20-11-
• InChIKey: BPFLZFASHCPUEC-JAIQZWGSSA-N
• XLogP: 5.50
• TPSA: 81.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.00
LogP ≤ 5	5.50
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-4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide?

The IUPAC name of 2-[2-chloro-4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide (CID 126258594) is 2-[2-chloro-4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[2-chloro-4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide is COc1cc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)cc(Cl)c1OCC(=O)Nc1ccccc1F.

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

The InChIKey is BPFLZFASHCPUEC-JAIQZWGSSA-N. The full InChI is InChI=1S/C24H18ClFN2O5S2/c1-31-19-10-14(11-20-23(30)28(24(34)35-20)12-15-5-4-8-32-15)9-16(25)22(19)33-13-21(29)27-18-7-3-2-6-17(18)26/h2-11H,12-13H2,1H3,(H,27,29)/b20-11-.

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

2-[2-chloro-4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 533.00 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126258594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).