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

C21H20IN3O4S — CID 98307927

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

ethyl 4-[[(5S)-5-[2-(4-iodoanilino)-2-oxoethyl]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 98307927) has the molecular formula C21H20IN3O4S and a molecular weight of 537.38 g/mol. Its IUPAC name is ethyl 4-[[(5S)-5-[2-(4-iodoanilino)-2-oxoethyl]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[(5S)-5-[2-(4-iodoanilino)-2-oxoethyl]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 98307927
• Molecular Formula: C21H20IN3O4S
• Molecular Weight: 537.38 g/mol
• Exact Mass: 537.02
• IUPAC Name: ethyl 4-[[(5S)-5-[2-(4-iodoanilino)-2-oxoethyl]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: CCOC(=O)c1ccc(/N=C2/S[C@@H](CC(=O)Nc3ccc(I)cc3)C(=O)N2C)cc1
• InChI: InChI=1S/C21H20IN3O4S/c1-3-29-20(28)13-4-8-16(9-5-13)24-21-25(2)19(27)17(30-21)12-18(26)23-15-10-6-14(22)7-11-15/h4-11,17H,3,12H2,1-2H3,(H,23,26)/b24-21+/t17-/m0/s1
• InChIKey: WDSVQJMVKXOPLX-NPNYCVGBSA-N
• XLogP: 4.06
• TPSA: 88.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.38
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[[(5S)-5-[2-(4-iodoanilino)-2-oxoethyl]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 98307927) is ethyl 4-[[(5S)-5-[2-(4-iodoanilino)-2-oxoethyl]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

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

The canonical SMILES for ethyl 4-[[(5S)-5-[2-(4-iodoanilino)-2-oxoethyl]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCOC(=O)c1ccc(/N=C2/S[C@@H](CC(=O)Nc3ccc(I)cc3)C(=O)N2C)cc1.

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

The InChIKey is WDSVQJMVKXOPLX-NPNYCVGBSA-N. The full InChI is InChI=1S/C21H20IN3O4S/c1-3-29-20(28)13-4-8-16(9-5-13)24-21-25(2)19(27)17(30-21)12-18(26)23-15-10-6-14(22)7-11-15/h4-11,17H,3,12H2,1-2H3,(H,23,26)/b24-21+/t17-/m0/s1.

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

ethyl 4-[[(5S)-5-[2-(4-iodoanilino)-2-oxoethyl]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 537.38 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[(5S)-5-[2-(4-iodoanilino)-2-oxoethyl]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 98307927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).