N-(5-chloro-2-methylphenyl)-2-[2-iodo-6-methoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide

C20H16ClIN2O4S2 — CID 126246008

About N-(5-chloro-2-methylphenyl)-2-[2-iodo-6-methoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide

N-(5-chloro-2-methylphenyl)-2-[2-iodo-6-methoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide (PubChem CID 126246008) has the molecular formula C20H16ClIN2O4S2 and a molecular weight of 574.85 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-[2-iodo-6-methoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-methylphenyl)-2-[2-iodo-6-methoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
• PubChem CID: 126246008
• Molecular Formula: C20H16ClIN2O4S2
• Molecular Weight: 574.85 g/mol
• Exact Mass: 573.93
• IUPAC Name: N-(5-chloro-2-methylphenyl)-2-[2-iodo-6-methoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
• SMILES: COc1cc(/C=C2\SC(=S)NC2=O)cc(I)c1OCC(=O)Nc1cc(Cl)ccc1C
• InChI: InChI=1S/C20H16ClIN2O4S2/c1-10-3-4-12(21)8-14(10)23-17(25)9-28-18-13(22)5-11(6-15(18)27-2)7-16-19(26)24-20(29)30-16/h3-8H,9H2,1-2H3,(H,23,25)(H,24,26,29)/b16-7-
• InChIKey: FJHSRVIBMHVUOM-APSNUPSMSA-N
• XLogP: 4.77
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.85
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-(5-chloro-2-methylphenyl)-2-[2-iodo-6-methoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?

The IUPAC name of N-(5-chloro-2-methylphenyl)-2-[2-iodo-6-methoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide (CID 126246008) is N-(5-chloro-2-methylphenyl)-2-[2-iodo-6-methoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide.

What is the SMILES notation for N-(5-chloro-2-methylphenyl)-2-[2-iodo-6-methoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?

The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-[2-iodo-6-methoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide is COc1cc(/C=C2\SC(=S)NC2=O)cc(I)c1OCC(=O)Nc1cc(Cl)ccc1C.

What is the InChIKey of N-(5-chloro-2-methylphenyl)-2-[2-iodo-6-methoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?

The InChIKey is FJHSRVIBMHVUOM-APSNUPSMSA-N. The full InChI is InChI=1S/C20H16ClIN2O4S2/c1-10-3-4-12(21)8-14(10)23-17(25)9-28-18-13(22)5-11(6-15(18)27-2)7-16-19(26)24-20(29)30-16/h3-8H,9H2,1-2H3,(H,23,25)(H,24,26,29)/b16-7-.

What are the key properties of N-(5-chloro-2-methylphenyl)-2-[2-iodo-6-methoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?

N-(5-chloro-2-methylphenyl)-2-[2-iodo-6-methoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide has a molecular weight of 574.85 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-methylphenyl)-2-[2-iodo-6-methoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide is sourced from PubChem (CID 126246008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).