2-cyano-N-(2-methylphenyl)-2-[3-(2-methylphenyl)-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide

C30H27N3O5S — CID 3604076

About 2-cyano-N-(2-methylphenyl)-2-[3-(2-methylphenyl)-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide

2-cyano-N-(2-methylphenyl)-2-[3-(2-methylphenyl)-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide (PubChem CID 3604076) has the molecular formula C30H27N3O5S and a molecular weight of 541.63 g/mol. Its IUPAC name is 2-cyano-N-(2-methylphenyl)-2-[3-(2-methylphenyl)-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide.

Molecular Properties

• Compound Name: 2-cyano-N-(2-methylphenyl)-2-[3-(2-methylphenyl)-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide
• PubChem CID: 3604076
• Molecular Formula: C30H27N3O5S
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.17
• IUPAC Name: 2-cyano-N-(2-methylphenyl)-2-[3-(2-methylphenyl)-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide
• SMILES: COc1ccc(C=c2sc(=C(C#N)C(=O)Nc3ccccc3C)n(-c3ccccc3C)c2=O)c(OC)c1OC
• InChI: InChI=1S/C30H27N3O5S/c1-18-10-6-8-12-22(18)32-28(34)21(17-31)30-33(23-13-9-7-11-19(23)2)29(35)25(39-30)16-20-14-15-24(36-3)27(38-5)26(20)37-4/h6-16H,1-5H3,(H,32,34)
• InChIKey: OUJIQHAOZNFPRM-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 102.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(2-methylphenyl)-2-[3-(2-methylphenyl)-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide?

The IUPAC name of 2-cyano-N-(2-methylphenyl)-2-[3-(2-methylphenyl)-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide (CID 3604076) is 2-cyano-N-(2-methylphenyl)-2-[3-(2-methylphenyl)-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide.

What is the SMILES notation for 2-cyano-N-(2-methylphenyl)-2-[3-(2-methylphenyl)-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide?

The canonical SMILES for 2-cyano-N-(2-methylphenyl)-2-[3-(2-methylphenyl)-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide is COc1ccc(C=c2sc(=C(C#N)C(=O)Nc3ccccc3C)n(-c3ccccc3C)c2=O)c(OC)c1OC.

What is the InChIKey of 2-cyano-N-(2-methylphenyl)-2-[3-(2-methylphenyl)-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide?

The InChIKey is OUJIQHAOZNFPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O5S/c1-18-10-6-8-12-22(18)32-28(34)21(17-31)30-33(23-13-9-7-11-19(23)2)29(35)25(39-30)16-20-14-15-24(36-3)27(38-5)26(20)37-4/h6-16H,1-5H3,(H,32,34).

What are the key properties of 2-cyano-N-(2-methylphenyl)-2-[3-(2-methylphenyl)-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide?

2-cyano-N-(2-methylphenyl)-2-[3-(2-methylphenyl)-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide has a molecular weight of 541.63 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-(2-methylphenyl)-2-[3-(2-methylphenyl)-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide is sourced from PubChem (CID 3604076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).