[2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate

C16H15N3O4S — CID 8011011

IUPAC[2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
SMILESCc1csc(=O)n1CCC(=O)OCC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C16H15N3O4S/c1-11-10-24-16(22)19(11)6-5-15(21)23-9-14(20)18-13-4-2-3-12(7-13)8-17/h2-4,7,10H,5-6,9H2,1H3,(H,18,20)
InChIKeyBLAOVGQNUVJJDD-UHFFFAOYSA-N
MW345.38 g/mol
LogP1.66
Rot. Bonds6

About [2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate

[2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate (PubChem CID 8011011) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate.

Molecular Properties

Compound Name[2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
PubChem CID8011011
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC Name[2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
SMILESCc1csc(=O)n1CCC(=O)OCC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C16H15N3O4S/c1-11-10-24-16(22)19(11)6-5-15(21)23-9-14(20)18-13-4-2-3-12(7-13)8-17/h2-4,7,10H,5-6,9H2,1H3,(H,18,20)
InChIKeyBLAOVGQNUVJJDD-UHFFFAOYSA-N
XLogP1.66
TPSA101.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate?
The IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate (CID 8011011) is [2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate.
What is the SMILES notation for [2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate?
The canonical SMILES for [2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate is Cc1csc(=O)n1CCC(=O)OCC(=O)Nc1cccc(C#N)c1.
What is the InChIKey of [2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate?
The InChIKey is BLAOVGQNUVJJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S/c1-11-10-24-16(22)19(11)6-5-15(21)23-9-14(20)18-13-4-2-3-12(7-13)8-17/h2-4,7,10H,5-6,9H2,1H3,(H,18,20).
What are the key properties of [2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate?
[2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate has a molecular weight of 345.38 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate is sourced from PubChem (CID 8011011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).