ethyl 4-[[(5S)-5-(2-amino-2-oxoethyl)-3-[(3,4-dimethoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

C23H25N3O6S — CID 28698409

About ethyl 4-[[(5S)-5-(2-amino-2-oxoethyl)-3-[(3,4-dimethoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

ethyl 4-[[(5S)-5-(2-amino-2-oxoethyl)-3-[(3,4-dimethoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 28698409) has the molecular formula C23H25N3O6S and a molecular weight of 471.54 g/mol. Its IUPAC name is ethyl 4-[[(5S)-5-(2-amino-2-oxoethyl)-3-[(3,4-dimethoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[(5S)-5-(2-amino-2-oxoethyl)-3-[(3,4-dimethoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 28698409
• Molecular Formula: C23H25N3O6S
• Molecular Weight: 471.54 g/mol
• Exact Mass: 471.15
• IUPAC Name: ethyl 4-[[(5S)-5-(2-amino-2-oxoethyl)-3-[(3,4-dimethoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(N)=O)C(=O)N2Cc2ccc(OC)c(OC)c2)cc1
• InChI: InChI=1S/C23H25N3O6S/c1-4-32-22(29)15-6-8-16(9-7-15)25-23-26(21(28)19(33-23)12-20(24)27)13-14-5-10-17(30-2)18(11-14)31-3/h5-11,19H,4,12-13H2,1-3H3,(H2,24,27)/b25-23-/t19-/m0/s1
• InChIKey: MECSXZGRHKBWGU-VWOFGYOZSA-N
• XLogP: 2.89
• TPSA: 120.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.54
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(5S)-5-(2-amino-2-oxoethyl)-3-[(3,4-dimethoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The IUPAC name of ethyl 4-[[(5S)-5-(2-amino-2-oxoethyl)-3-[(3,4-dimethoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 28698409) is ethyl 4-[[(5S)-5-(2-amino-2-oxoethyl)-3-[(3,4-dimethoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

What is the SMILES notation for ethyl 4-[[(5S)-5-(2-amino-2-oxoethyl)-3-[(3,4-dimethoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The canonical SMILES for ethyl 4-[[(5S)-5-(2-amino-2-oxoethyl)-3-[(3,4-dimethoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(N)=O)C(=O)N2Cc2ccc(OC)c(OC)c2)cc1.

What is the InChIKey of ethyl 4-[[(5S)-5-(2-amino-2-oxoethyl)-3-[(3,4-dimethoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The InChIKey is MECSXZGRHKBWGU-VWOFGYOZSA-N. The full InChI is InChI=1S/C23H25N3O6S/c1-4-32-22(29)15-6-8-16(9-7-15)25-23-26(21(28)19(33-23)12-20(24)27)13-14-5-10-17(30-2)18(11-14)31-3/h5-11,19H,4,12-13H2,1-3H3,(H2,24,27)/b25-23-/t19-/m0/s1.

What are the key properties of ethyl 4-[[(5S)-5-(2-amino-2-oxoethyl)-3-[(3,4-dimethoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

ethyl 4-[[(5S)-5-(2-amino-2-oxoethyl)-3-[(3,4-dimethoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 471.54 g/mol, XLogP of 2.89, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[(5S)-5-(2-amino-2-oxoethyl)-3-[(3,4-dimethoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 28698409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).