[(2S)-butan-2-yl] 2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C23H22BrNO5S — CID 126204307

About [(2S)-butan-2-yl] 2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

[(2S)-butan-2-yl] 2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 126204307) has the molecular formula C23H22BrNO5S and a molecular weight of 504.40 g/mol. Its IUPAC name is [(2S)-butan-2-yl] 2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: [(2S)-butan-2-yl] 2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 126204307
• Molecular Formula: C23H22BrNO5S
• Molecular Weight: 504.40 g/mol
• Exact Mass: 503.04
• IUPAC Name: [(2S)-butan-2-yl] 2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• SMILES: CC[C@H](C)OC(=O)CN1C(=O)S/C(=C\c2cc(Br)ccc2OCc2ccccc2)C1=O
• InChI: InChI=1S/C23H22BrNO5S/c1-3-15(2)30-21(26)13-25-22(27)20(31-23(25)28)12-17-11-18(24)9-10-19(17)29-14-16-7-5-4-6-8-16/h4-12,15H,3,13-14H2,1-2H3/b20-12-/t15-/m0/s1
• InChIKey: WRHWPSQWWJPRLV-DKNZLLBESA-N
• XLogP: 5.41
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.40
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 [(2S)-butan-2-yl] 2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of [(2S)-butan-2-yl] 2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 126204307) is [(2S)-butan-2-yl] 2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

What is the SMILES notation for [(2S)-butan-2-yl] 2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The canonical SMILES for [(2S)-butan-2-yl] 2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CC[C@H](C)OC(=O)CN1C(=O)S/C(=C\c2cc(Br)ccc2OCc2ccccc2)C1=O.

What is the InChIKey of [(2S)-butan-2-yl] 2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The InChIKey is WRHWPSQWWJPRLV-DKNZLLBESA-N. The full InChI is InChI=1S/C23H22BrNO5S/c1-3-15(2)30-21(26)13-25-22(27)20(31-23(25)28)12-17-11-18(24)9-10-19(17)29-14-16-7-5-4-6-8-16/h4-12,15H,3,13-14H2,1-2H3/b20-12-/t15-/m0/s1.

What are the key properties of [(2S)-butan-2-yl] 2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

[(2S)-butan-2-yl] 2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 504.40 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-butan-2-yl] 2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 126204307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).