N-(4-iodophenyl)-2-[(5S)-2-(4-methoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide

C21H20IN3O3S — CID 1221449

About N-(4-iodophenyl)-2-[(5S)-2-(4-methoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide

N-(4-iodophenyl)-2-[(5S)-2-(4-methoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide (PubChem CID 1221449) has the molecular formula C21H20IN3O3S and a molecular weight of 521.38 g/mol. Its IUPAC name is N-(4-iodophenyl)-2-[(5S)-2-(4-methoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-iodophenyl)-2-[(5S)-2-(4-methoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
• PubChem CID: 1221449
• Molecular Formula: C21H20IN3O3S
• Molecular Weight: 521.38 g/mol
• Exact Mass: 521.03
• IUPAC Name: N-(4-iodophenyl)-2-[(5S)-2-(4-methoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
• SMILES: C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(I)cc2)S/C1=N\c1ccc(OC)cc1
• InChI: InChI=1S/C21H20IN3O3S/c1-3-12-25-20(27)18(13-19(26)23-15-6-4-14(22)5-7-15)29-21(25)24-16-8-10-17(28-2)11-9-16/h3-11,18H,1,12-13H2,2H3,(H,23,26)/b24-21-/t18-/m0/s1
• InChIKey: CRVXFGGCAYANFX-YQMDHOPXSA-N
• XLogP: 4.45
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.38
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-iodophenyl)-2-[(5S)-2-(4-methoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide?

The IUPAC name of N-(4-iodophenyl)-2-[(5S)-2-(4-methoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide (CID 1221449) is N-(4-iodophenyl)-2-[(5S)-2-(4-methoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide.

What is the SMILES notation for N-(4-iodophenyl)-2-[(5S)-2-(4-methoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide?

The canonical SMILES for N-(4-iodophenyl)-2-[(5S)-2-(4-methoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide is C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(I)cc2)S/C1=N\c1ccc(OC)cc1.

What is the InChIKey of N-(4-iodophenyl)-2-[(5S)-2-(4-methoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide?

The InChIKey is CRVXFGGCAYANFX-YQMDHOPXSA-N. The full InChI is InChI=1S/C21H20IN3O3S/c1-3-12-25-20(27)18(13-19(26)23-15-6-4-14(22)5-7-15)29-21(25)24-16-8-10-17(28-2)11-9-16/h3-11,18H,1,12-13H2,2H3,(H,23,26)/b24-21-/t18-/m0/s1.

What are the key properties of N-(4-iodophenyl)-2-[(5S)-2-(4-methoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide?

N-(4-iodophenyl)-2-[(5S)-2-(4-methoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 521.38 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-iodophenyl)-2-[(5S)-2-(4-methoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 1221449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).