[(2R)-butan-2-yl] 2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetate

C27H25NO5S — CID 126209408

About [(2R)-butan-2-yl] 2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetate

[(2R)-butan-2-yl] 2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetate (PubChem CID 126209408) has the molecular formula C27H25NO5S and a molecular weight of 475.57 g/mol. Its IUPAC name is [(2R)-butan-2-yl] 2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: [(2R)-butan-2-yl] 2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 126209408
• Molecular Formula: C27H25NO5S
• Molecular Weight: 475.57 g/mol
• Exact Mass: 475.15
• IUPAC Name: [(2R)-butan-2-yl] 2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetate
• SMILES: CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2c(OCc3ccccc3)ccc3ccccc23)C1=O
• InChI: InChI=1S/C27H25NO5S/c1-3-18(2)33-25(29)16-28-26(30)24(34-27(28)31)15-22-21-12-8-7-11-20(21)13-14-23(22)32-17-19-9-5-4-6-10-19/h4-15,18H,3,16-17H2,1-2H3/b24-15+/t18-/m1/s1
• InChIKey: WMZRBVBVOKKQGS-LSPPGFKNSA-N
• XLogP: 5.80
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.57
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-butan-2-yl] 2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of [(2R)-butan-2-yl] 2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetate (CID 126209408) is [(2R)-butan-2-yl] 2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetate.

What is the SMILES notation for [(2R)-butan-2-yl] 2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetate?

The canonical SMILES for [(2R)-butan-2-yl] 2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetate is CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2c(OCc3ccccc3)ccc3ccccc23)C1=O.

What is the InChIKey of [(2R)-butan-2-yl] 2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetate?

The InChIKey is WMZRBVBVOKKQGS-LSPPGFKNSA-N. The full InChI is InChI=1S/C27H25NO5S/c1-3-18(2)33-25(29)16-28-26(30)24(34-27(28)31)15-22-21-12-8-7-11-20(21)13-14-23(22)32-17-19-9-5-4-6-10-19/h4-15,18H,3,16-17H2,1-2H3/b24-15+/t18-/m1/s1.

What are the key properties of [(2R)-butan-2-yl] 2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetate?

[(2R)-butan-2-yl] 2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetate has a molecular weight of 475.57 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-butan-2-yl] 2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 126209408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).