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

C27H24N2O5S2 — CID 126270310

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

2-[2-methoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide (PubChem CID 126270310) has the molecular formula C27H24N2O5S2 and a molecular weight of 520.63 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-methoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide
• PubChem CID: 126270310
• Molecular Formula: C27H24N2O5S2
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.11
• IUPAC Name: 2-[2-methoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide
• SMILES: COc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4cccc(C)c4)c(OC)c3)SC2=S)cc1
• InChI: InChI=1S/C27H24N2O5S2/c1-17-5-4-6-19(13-17)28-25(30)16-34-22-12-7-18(14-23(22)33-3)15-24-26(31)29(27(35)36-24)20-8-10-21(32-2)11-9-20/h4-15H,16H2,1-3H3,(H,28,30)/b24-15-
• InChIKey: PDVNGRDSHFPKIU-IWIPYMOSSA-N
• XLogP: 5.44
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.63
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 2-[2-methoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide?

The IUPAC name of 2-[2-methoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide (CID 126270310) is 2-[2-methoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide.

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

The canonical SMILES for 2-[2-methoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide is COc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4cccc(C)c4)c(OC)c3)SC2=S)cc1.

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

The InChIKey is PDVNGRDSHFPKIU-IWIPYMOSSA-N. The full InChI is InChI=1S/C27H24N2O5S2/c1-17-5-4-6-19(13-17)28-25(30)16-34-22-12-7-18(14-23(22)33-3)15-24-26(31)29(27(35)36-24)20-8-10-21(32-2)11-9-20/h4-15H,16H2,1-3H3,(H,28,30)/b24-15-.

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

2-[2-methoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide has a molecular weight of 520.63 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 126270310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).