2-[2-bromo-4-[[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide

C30H27BrN4O5S — CID 3396639

About 2-[2-bromo-4-[[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide

2-[2-bromo-4-[[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide (PubChem CID 3396639) has the molecular formula C30H27BrN4O5S and a molecular weight of 635.54 g/mol. Its IUPAC name is 2-[2-bromo-4-[[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
• PubChem CID: 3396639
• Molecular Formula: C30H27BrN4O5S
• Molecular Weight: 635.54 g/mol
• Exact Mass: 634.09
• IUPAC Name: 2-[2-bromo-4-[[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
• SMILES: O=C(COc1ccc(C=C2SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1Br)Nc1ccccc1
• InChI: InChI=1S/C30H27BrN4O5S/c31-24-17-21(11-12-25(24)40-20-27(36)32-22-7-3-1-4-8-22)18-26-29(38)35(30(39)41-26)19-28(37)34-15-13-33(14-16-34)23-9-5-2-6-10-23/h1-12,17-18H,13-16,19-20H2,(H,32,36)
• InChIKey: OVFGMSPMBGDQRD-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.54
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide?

The IUPAC name of 2-[2-bromo-4-[[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide (CID 3396639) is 2-[2-bromo-4-[[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide.

What is the SMILES notation for 2-[2-bromo-4-[[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide?

The canonical SMILES for 2-[2-bromo-4-[[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide is O=C(COc1ccc(C=C2SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1Br)Nc1ccccc1.

What is the InChIKey of 2-[2-bromo-4-[[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide?

The InChIKey is OVFGMSPMBGDQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BrN4O5S/c31-24-17-21(11-12-25(24)40-20-27(36)32-22-7-3-1-4-8-22)18-26-29(38)35(30(39)41-26)19-28(37)34-15-13-33(14-16-34)23-9-5-2-6-10-23/h1-12,17-18H,13-16,19-20H2,(H,32,36).

What are the key properties of 2-[2-bromo-4-[[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide?

2-[2-bromo-4-[[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide has a molecular weight of 635.54 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-4-[[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide is sourced from PubChem (CID 3396639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).