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

C28H25ClN2O4S2 — CID 126229611

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

N-(5-chloro-2-methylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126229611) has the molecular formula C28H25ClN2O4S2 and a molecular weight of 553.11 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-methylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126229611
• Molecular Formula: C28H25ClN2O4S2
• Molecular Weight: 553.11 g/mol
• Exact Mass: 552.09
• IUPAC Name: N-(5-chloro-2-methylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• SMILES: COc1cc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)ccc1OCC(=O)Nc1cc(Cl)ccc1C
• InChI: InChI=1S/C28H25ClN2O4S2/c1-18-8-10-21(29)16-22(18)30-26(32)17-35-23-11-9-20(14-24(23)34-2)15-25-27(33)31(28(36)37-25)13-12-19-6-4-3-5-7-19/h3-11,14-16H,12-13,17H2,1-2H3,(H,30,32)/b25-15-
• InChIKey: ZKSBZWUYQRAOKB-MYYYXRDXSA-N
• XLogP: 6.12
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.11
LogP ≤ 5	6.12
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': '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-methoxy-4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(5-chloro-2-methylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 126229611) is N-(5-chloro-2-methylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

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

The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is COc1cc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)ccc1OCC(=O)Nc1cc(Cl)ccc1C.

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

The InChIKey is ZKSBZWUYQRAOKB-MYYYXRDXSA-N. The full InChI is InChI=1S/C28H25ClN2O4S2/c1-18-8-10-21(29)16-22(18)30-26(32)17-35-23-11-9-20(14-24(23)34-2)15-25-27(33)31(28(36)37-25)13-12-19-6-4-3-5-7-19/h3-11,14-16H,12-13,17H2,1-2H3,(H,30,32)/b25-15-.

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

N-(5-chloro-2-methylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 553.11 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-methylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126229611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).