N-(4-acetylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]acetamide

C27H31N3O4S — CID 42990782

About N-(4-acetylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]acetamide

N-(4-acetylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]acetamide (PubChem CID 42990782) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-acetylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]acetamide
• PubChem CID: 42990782
• Molecular Formula: C27H31N3O4S
• Molecular Weight: 493.63 g/mol
• Exact Mass: 493.20
• IUPAC Name: N-(4-acetylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]acetamide
• SMILES: CC(=O)c1ccc(NC(=O)CC2S/C(=N\c3ccc(C(C)C)cc3)N(CC3CCCO3)C2=O)cc1
• InChI: InChI=1S/C27H31N3O4S/c1-17(2)19-6-10-22(11-7-19)29-27-30(16-23-5-4-14-34-23)26(33)24(35-27)15-25(32)28-21-12-8-20(9-13-21)18(3)31/h6-13,17,23-24H,4-5,14-16H2,1-3H3,(H,28,32)/b29-27-
• InChIKey: RJBJYEKQFHOXRH-OHYPFYFLSA-N
• XLogP: 5.15
• TPSA: 88.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.63
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]acetamide?

The IUPAC name of N-(4-acetylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]acetamide (CID 42990782) is N-(4-acetylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]acetamide.

What is the SMILES notation for N-(4-acetylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]acetamide?

The canonical SMILES for N-(4-acetylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]acetamide is CC(=O)c1ccc(NC(=O)CC2S/C(=N\c3ccc(C(C)C)cc3)N(CC3CCCO3)C2=O)cc1.

What is the InChIKey of N-(4-acetylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]acetamide?

The InChIKey is RJBJYEKQFHOXRH-OHYPFYFLSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-17(2)19-6-10-22(11-7-19)29-27-30(16-23-5-4-14-34-23)26(33)24(35-27)15-25(32)28-21-12-8-20(9-13-21)18(3)31/h6-13,17,23-24H,4-5,14-16H2,1-3H3,(H,28,32)/b29-27-.

What are the key properties of N-(4-acetylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]acetamide?

N-(4-acetylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 493.63 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-acetylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 42990782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).