[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate

C18H19N3O3S2 — CID 2421886

About [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate (PubChem CID 2421886) has the molecular formula C18H19N3O3S2 and a molecular weight of 389.50 g/mol. Its IUPAC name is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate.

Molecular Properties

• Compound Name: [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate
• PubChem CID: 2421886
• Molecular Formula: C18H19N3O3S2
• Molecular Weight: 389.50 g/mol
• Exact Mass: 389.09
• IUPAC Name: [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate
• SMILES: Cc1ccc(-c2csc(=S)n2CC(=O)OCC(=O)N(C)CCC#N)cc1
• InChI: InChI=1S/C18H19N3O3S2/c1-13-4-6-14(7-5-13)15-12-26-18(25)21(15)10-17(23)24-11-16(22)20(2)9-3-8-19/h4-7,12H,3,9-11H2,1-2H3
• InChIKey: WQSMWZXTRXJOGS-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 75.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.50
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate?

The IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate (CID 2421886) is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate.

What is the SMILES notation for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate?

The canonical SMILES for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate is Cc1ccc(-c2csc(=S)n2CC(=O)OCC(=O)N(C)CCC#N)cc1.

What is the InChIKey of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate?

The InChIKey is WQSMWZXTRXJOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S2/c1-13-4-6-14(7-5-13)15-12-26-18(25)21(15)10-17(23)24-11-16(22)20(2)9-3-8-19/h4-7,12H,3,9-11H2,1-2H3.

What are the key properties of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate?

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate has a molecular weight of 389.50 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate is sourced from PubChem (CID 2421886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).