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

C26H27ClN2O5S2 — CID 126277979

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

N-(5-chloro-2-methylphenyl)-2-[2-ethoxy-4-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126277979) has the molecular formula C26H27ClN2O5S2 and a molecular weight of 547.10 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-[2-ethoxy-4-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-methylphenyl)-2-[2-ethoxy-4-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126277979
• Molecular Formula: C26H27ClN2O5S2
• Molecular Weight: 547.10 g/mol
• Exact Mass: 546.10
• IUPAC Name: N-(5-chloro-2-methylphenyl)-2-[2-ethoxy-4-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• SMILES: CCOc1cc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)ccc1OCC(=O)Nc1cc(Cl)ccc1C
• InChI: InChI=1S/C26H27ClN2O5S2/c1-3-32-22-11-17(12-23-25(31)29(26(35)36-23)14-19-5-4-10-33-19)7-9-21(22)34-15-24(30)28-20-13-18(27)8-6-16(20)2/h6-9,11-13,19H,3-5,10,14-15H2,1-2H3,(H,28,30)/b23-12-/t19-/m0/s1
• InChIKey: NKLUWQPUYRQIKV-OLRBPVQESA-N
• XLogP: 5.44
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.10
LogP ≤ 5	5.44
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-(5-chloro-2-methylphenyl)-2-[2-ethoxy-4-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(5-chloro-2-methylphenyl)-2-[2-ethoxy-4-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 126277979) is N-(5-chloro-2-methylphenyl)-2-[2-ethoxy-4-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

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

The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-[2-ethoxy-4-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is CCOc1cc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)ccc1OCC(=O)Nc1cc(Cl)ccc1C.

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

The InChIKey is NKLUWQPUYRQIKV-OLRBPVQESA-N. The full InChI is InChI=1S/C26H27ClN2O5S2/c1-3-32-22-11-17(12-23-25(31)29(26(35)36-23)14-19-5-4-10-33-19)7-9-21(22)34-15-24(30)28-20-13-18(27)8-6-16(20)2/h6-9,11-13,19H,3-5,10,14-15H2,1-2H3,(H,28,30)/b23-12-/t19-/m0/s1.

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

N-(5-chloro-2-methylphenyl)-2-[2-ethoxy-4-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 547.10 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-methylphenyl)-2-[2-ethoxy-4-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126277979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).