[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate

C23H21N3O4S — CID 39868858

About [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate (PubChem CID 39868858) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate.

Molecular Properties

• Compound Name: [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
• PubChem CID: 39868858
• Molecular Formula: C23H21N3O4S
• Molecular Weight: 435.51 g/mol
• Exact Mass: 435.13
• IUPAC Name: [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
• SMILES: Cc1nc(COc2cccc(C(=O)OCC(=O)N(CCC#N)c3ccccc3)c2)cs1
• InChI: InChI=1S/C23H21N3O4S/c1-17-25-19(16-31-17)14-29-21-10-5-7-18(13-21)23(28)30-15-22(27)26(12-6-11-24)20-8-3-2-4-9-20/h2-5,7-10,13,16H,6,12,14-15H2,1H3
• InChIKey: KKQMHBUIUCIJIG-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 92.52 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.51
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?

The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate (CID 39868858) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate.

What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?

The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate is Cc1nc(COc2cccc(C(=O)OCC(=O)N(CCC#N)c3ccccc3)c2)cs1.

What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?

The InChIKey is KKQMHBUIUCIJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-17-25-19(16-31-17)14-29-21-10-5-7-18(13-21)23(28)30-15-22(27)26(12-6-11-24)20-8-3-2-4-9-20/h2-5,7-10,13,16H,6,12,14-15H2,1H3.

What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate has a molecular weight of 435.51 g/mol, XLogP of 4.13, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate is sourced from PubChem (CID 39868858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).