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

C27H24N2O5S2 — CID 3301869

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

2-[2-methoxy-4-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide (PubChem CID 3301869) has the molecular formula C27H24N2O5S2 and a molecular weight of 520.63 g/mol. Its IUPAC name is 2-[2-methoxy-4-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-methoxy-4-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
• PubChem CID: 3301869
• Molecular Formula: C27H24N2O5S2
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.11
• IUPAC Name: 2-[2-methoxy-4-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
• SMILES: COc1ccccc1NC(=O)COc1ccc(C=C2SC(=S)N(c3ccccc3C)C2=O)cc1OC
• InChI: InChI=1S/C27H24N2O5S2/c1-17-8-4-6-10-20(17)29-26(31)24(36-27(29)35)15-18-12-13-22(23(14-18)33-3)34-16-25(30)28-19-9-5-7-11-21(19)32-2/h4-15H,16H2,1-3H3,(H,28,30)
• InChIKey: DPSPIGVDDLEURW-UHFFFAOYSA-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-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide?

The IUPAC name of 2-[2-methoxy-4-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide (CID 3301869) is 2-[2-methoxy-4-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[2-methoxy-4-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)COc1ccc(C=C2SC(=S)N(c3ccccc3C)C2=O)cc1OC.

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

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

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

2-[2-methoxy-4-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)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-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 3301869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).