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

C20H23N3O3S2 — CID 135597541

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

2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-(2-thiophen-2-ylethyl)acetamide (PubChem CID 135597541) has the molecular formula C20H23N3O3S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is 2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-(2-thiophen-2-ylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-(2-thiophen-2-ylethyl)acetamide
• PubChem CID: 135597541
• Molecular Formula: C20H23N3O3S2
• Molecular Weight: 417.56 g/mol
• Exact Mass: 417.12
• IUPAC Name: 2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-(2-thiophen-2-ylethyl)acetamide
• SMILES: CC1=C(c2ccc(C)c(C)c2)S(=O)(=O)N/C1=N\CC(=O)NCCc1cccs1
• InChI: InChI=1S/C20H23N3O3S2/c1-13-6-7-16(11-14(13)2)19-15(3)20(23-28(19,25)26)22-12-18(24)21-9-8-17-5-4-10-27-17/h4-7,10-11H,8-9,12H2,1-3H3,(H,21,24)(H,22,23)
• InChIKey: PBGSOAHBCHFDAC-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 87.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.56
LogP ≤ 5	2.79
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-(2-thiophen-2-ylethyl)acetamide?

The IUPAC name of 2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-(2-thiophen-2-ylethyl)acetamide (CID 135597541) is 2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-(2-thiophen-2-ylethyl)acetamide.

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

The canonical SMILES for 2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-(2-thiophen-2-ylethyl)acetamide is CC1=C(c2ccc(C)c(C)c2)S(=O)(=O)N/C1=N\CC(=O)NCCc1cccs1.

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

The InChIKey is PBGSOAHBCHFDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S2/c1-13-6-7-16(11-14(13)2)19-15(3)20(23-28(19,25)26)22-12-18(24)21-9-8-17-5-4-10-27-17/h4-7,10-11H,8-9,12H2,1-3H3,(H,21,24)(H,22,23).

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

2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-(2-thiophen-2-ylethyl)acetamide has a molecular weight of 417.56 g/mol, XLogP of 2.79, 6 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-(2-thiophen-2-ylethyl)acetamide is sourced from PubChem (CID 135597541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).