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

C22H21IN2O4S2 — CID 126240213

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

N-(2,6-dimethylphenyl)-2-[2-iodo-6-methoxy-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide (PubChem CID 126240213) has the molecular formula C22H21IN2O4S2 and a molecular weight of 568.46 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[2-iodo-6-methoxy-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(2,6-dimethylphenyl)-2-[2-iodo-6-methoxy-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
• PubChem CID: 126240213
• Molecular Formula: C22H21IN2O4S2
• Molecular Weight: 568.46 g/mol
• Exact Mass: 568.00
• IUPAC Name: N-(2,6-dimethylphenyl)-2-[2-iodo-6-methoxy-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
• SMILES: COc1cc(/C=C2\SC(=S)N(C)C2=O)cc(I)c1OCC(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C22H21IN2O4S2/c1-12-6-5-7-13(2)19(12)24-18(26)11-29-20-15(23)8-14(9-16(20)28-4)10-17-21(27)25(3)22(30)31-17/h5-10H,11H2,1-4H3,(H,24,26)/b17-10-
• InChIKey: XUSAQSASCMYZJP-YVLHZVERSA-N
• XLogP: 4.77
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.46
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
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-(2,6-dimethylphenyl)-2-[2-iodo-6-methoxy-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?

The IUPAC name of N-(2,6-dimethylphenyl)-2-[2-iodo-6-methoxy-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide (CID 126240213) is N-(2,6-dimethylphenyl)-2-[2-iodo-6-methoxy-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide.

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

The canonical SMILES for N-(2,6-dimethylphenyl)-2-[2-iodo-6-methoxy-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide is COc1cc(/C=C2\SC(=S)N(C)C2=O)cc(I)c1OCC(=O)Nc1c(C)cccc1C.

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

The InChIKey is XUSAQSASCMYZJP-YVLHZVERSA-N. The full InChI is InChI=1S/C22H21IN2O4S2/c1-12-6-5-7-13(2)19(12)24-18(26)11-29-20-15(23)8-14(9-16(20)28-4)10-17-21(27)25(3)22(30)31-17/h5-10H,11H2,1-4H3,(H,24,26)/b17-10-.

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

N-(2,6-dimethylphenyl)-2-[2-iodo-6-methoxy-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide has a molecular weight of 568.46 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dimethylphenyl)-2-[2-iodo-6-methoxy-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide is sourced from PubChem (CID 126240213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).