2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(4-ethoxyphenyl)methyl]acetamide

C23H27N3O4S — CID 135706509

About 2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(4-ethoxyphenyl)methyl]acetamide

2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(4-ethoxyphenyl)methyl]acetamide (PubChem CID 135706509) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is 2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(4-ethoxyphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(4-ethoxyphenyl)methyl]acetamide
• PubChem CID: 135706509
• Molecular Formula: C23H27N3O4S
• Molecular Weight: 441.55 g/mol
• Exact Mass: 441.17
• IUPAC Name: 2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(4-ethoxyphenyl)methyl]acetamide
• SMILES: CCOc1ccc(CNC(=O)C/N=C2\NS(=O)(=O)C(c3ccc(C)c(C)c3)=C2C)cc1
• InChI: InChI=1S/C23H27N3O4S/c1-5-30-20-10-7-18(8-11-20)13-24-21(27)14-25-23-17(4)22(31(28,29)26-23)19-9-6-15(2)16(3)12-19/h6-12H,5,13-14H2,1-4H3,(H,24,27)(H,25,26)
• InChIKey: SGYNAXGCWZAOKT-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 96.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.55
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(4-ethoxyphenyl)methyl]acetamide?

The IUPAC name of 2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(4-ethoxyphenyl)methyl]acetamide (CID 135706509) is 2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(4-ethoxyphenyl)methyl]acetamide.

What is the SMILES notation for 2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(4-ethoxyphenyl)methyl]acetamide?

The canonical SMILES for 2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(4-ethoxyphenyl)methyl]acetamide is CCOc1ccc(CNC(=O)C/N=C2\NS(=O)(=O)C(c3ccc(C)c(C)c3)=C2C)cc1.

What is the InChIKey of 2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(4-ethoxyphenyl)methyl]acetamide?

The InChIKey is SGYNAXGCWZAOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-5-30-20-10-7-18(8-11-20)13-24-21(27)14-25-23-17(4)22(31(28,29)26-23)19-9-6-15(2)16(3)12-19/h6-12H,5,13-14H2,1-4H3,(H,24,27)(H,25,26).

What are the key properties of 2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(4-ethoxyphenyl)methyl]acetamide?

2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(4-ethoxyphenyl)methyl]acetamide has a molecular weight of 441.55 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(4-ethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 135706509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).