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

C23H23IN2O4S2 — CID 126247367

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

2-[2-iodo-6-methoxy-4-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 126247367) has the molecular formula C23H23IN2O4S2 and a molecular weight of 582.49 g/mol. Its IUPAC name is 2-[2-iodo-6-methoxy-4-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-iodo-6-methoxy-4-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide
• PubChem CID: 126247367
• Molecular Formula: C23H23IN2O4S2
• Molecular Weight: 582.49 g/mol
• Exact Mass: 582.01
• IUPAC Name: 2-[2-iodo-6-methoxy-4-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide
• SMILES: COc1cc(/C=C2\SC(=S)N(C(C)C)C2=O)cc(I)c1OCC(=O)Nc1ccccc1C
• InChI: InChI=1S/C23H23IN2O4S2/c1-13(2)26-22(28)19(32-23(26)31)11-15-9-16(24)21(18(10-15)29-4)30-12-20(27)25-17-8-6-5-7-14(17)3/h5-11,13H,12H2,1-4H3,(H,25,27)/b19-11-
• InChIKey: JGUUBVPUFLXVHB-ODLFYWEKSA-N
• XLogP: 5.24
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.49
LogP ≤ 5	5.24
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 2-[2-iodo-6-methoxy-4-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[2-iodo-6-methoxy-4-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide (CID 126247367) is 2-[2-iodo-6-methoxy-4-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide.

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

The canonical SMILES for 2-[2-iodo-6-methoxy-4-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide is COc1cc(/C=C2\SC(=S)N(C(C)C)C2=O)cc(I)c1OCC(=O)Nc1ccccc1C.

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

The InChIKey is JGUUBVPUFLXVHB-ODLFYWEKSA-N. The full InChI is InChI=1S/C23H23IN2O4S2/c1-13(2)26-22(28)19(32-23(26)31)11-15-9-16(24)21(18(10-15)29-4)30-12-20(27)25-17-8-6-5-7-14(17)3/h5-11,13H,12H2,1-4H3,(H,25,27)/b19-11-.

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

2-[2-iodo-6-methoxy-4-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 582.49 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-iodo-6-methoxy-4-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126247367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).