2-[2-chloro-6-ethoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide

C27H29ClN2O5S2 — CID 126252617

About 2-[2-chloro-6-ethoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide

2-[2-chloro-6-ethoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide (PubChem CID 126252617) has the molecular formula C27H29ClN2O5S2 and a molecular weight of 561.13 g/mol. Its IUPAC name is 2-[2-chloro-6-ethoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-chloro-6-ethoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide
• PubChem CID: 126252617
• Molecular Formula: C27H29ClN2O5S2
• Molecular Weight: 561.13 g/mol
• Exact Mass: 560.12
• IUPAC Name: 2-[2-chloro-6-ethoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide
• SMILES: CCOc1cc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1C
• InChI: InChI=1S/C27H29ClN2O5S2/c1-4-33-22-12-18(13-23-26(32)30(27(36)37-23)14-19-6-5-9-34-19)11-20(28)25(22)35-15-24(31)29-21-8-7-16(2)10-17(21)3/h7-8,10-13,19H,4-6,9,14-15H2,1-3H3,(H,29,31)/b23-13-/t19-/m1/s1
• InChIKey: IJKMAVOFRCXHRE-AYBNGVQBSA-N
• XLogP: 5.75
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.13
LogP ≤ 5	5.75
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-6-ethoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide?

The IUPAC name of 2-[2-chloro-6-ethoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide (CID 126252617) is 2-[2-chloro-6-ethoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[2-chloro-6-ethoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide is CCOc1cc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1C.

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

The InChIKey is IJKMAVOFRCXHRE-AYBNGVQBSA-N. The full InChI is InChI=1S/C27H29ClN2O5S2/c1-4-33-22-12-18(13-23-26(32)30(27(36)37-23)14-19-6-5-9-34-19)11-20(28)25(22)35-15-24(31)29-21-8-7-16(2)10-17(21)3/h7-8,10-13,19H,4-6,9,14-15H2,1-3H3,(H,29,31)/b23-13-/t19-/m1/s1.

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

2-[2-chloro-6-ethoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide has a molecular weight of 561.13 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-6-ethoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide is sourced from PubChem (CID 126252617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).