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

C24H18ClFN2O5S2 — CID 126270234

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

N-(3-chloro-4-fluorophenyl)-2-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide (PubChem CID 126270234) has the molecular formula C24H18ClFN2O5S2 and a molecular weight of 533.00 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-2-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
• PubChem CID: 126270234
• Molecular Formula: C24H18ClFN2O5S2
• Molecular Weight: 533.00 g/mol
• Exact Mass: 532.03
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-2-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
• SMILES: COc1cc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)ccc1OCC(=O)Nc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C24H18ClFN2O5S2/c1-31-20-9-14(10-21-23(30)28(24(34)35-21)12-16-3-2-8-32-16)4-7-19(20)33-13-22(29)27-15-5-6-18(26)17(25)11-15/h2-11H,12-13H2,1H3,(H,27,29)/b21-10-
• InChIKey: JMBWDHIFPDRWAQ-FBHDLOMBSA-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 N-(3-chloro-4-fluorophenyl)-2-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide (CID 126270234) is N-(3-chloro-4-fluorophenyl)-2-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide.

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

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide is COc1cc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)ccc1OCC(=O)Nc1ccc(F)c(Cl)c1.

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

The InChIKey is JMBWDHIFPDRWAQ-FBHDLOMBSA-N. The full InChI is InChI=1S/C24H18ClFN2O5S2/c1-31-20-9-14(10-21-23(30)28(24(34)35-21)12-16-3-2-8-32-16)4-7-19(20)33-13-22(29)27-15-5-6-18(26)17(25)11-15/h2-11H,12-13H2,1H3,(H,27,29)/b21-10-.

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

N-(3-chloro-4-fluorophenyl)-2-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]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 N-(3-chloro-4-fluorophenyl)-2-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide is sourced from PubChem (CID 126270234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).