(5E)-3-[(2R)-butan-2-yl]-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

C27H24N2O2S — CID 126025685

About (5E)-3-[(2R)-butan-2-yl]-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(2R)-butan-2-yl]-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126025685) has the molecular formula C27H24N2O2S and a molecular weight of 440.57 g/mol. Its IUPAC name is (5E)-3-[(2R)-butan-2-yl]-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(2R)-butan-2-yl]-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126025685
• Molecular Formula: C27H24N2O2S
• Molecular Weight: 440.57 g/mol
• Exact Mass: 440.16
• IUPAC Name: (5E)-3-[(2R)-butan-2-yl]-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CC[C@@H](C)N1C(=O)S/C(=C/c2cn(Cc3ccc4ccccc4c3)c3ccccc23)C1=O
• InChI: InChI=1S/C27H24N2O2S/c1-3-18(2)29-26(30)25(32-27(29)31)15-22-17-28(24-11-7-6-10-23(22)24)16-19-12-13-20-8-4-5-9-21(20)14-19/h4-15,17-18H,3,16H2,1-2H3/b25-15+/t18-/m1/s1
• InChIKey: IHBSVSGUGZTMCB-BFTFCADCSA-N
• XLogP: 6.68
• TPSA: 42.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.57
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 (5E)-3-[(2R)-butan-2-yl]-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(2R)-butan-2-yl]-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126025685) is (5E)-3-[(2R)-butan-2-yl]-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-[(2R)-butan-2-yl]-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-[(2R)-butan-2-yl]-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is CC[C@@H](C)N1C(=O)S/C(=C/c2cn(Cc3ccc4ccccc4c3)c3ccccc23)C1=O.

What is the InChIKey of (5E)-3-[(2R)-butan-2-yl]-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is IHBSVSGUGZTMCB-BFTFCADCSA-N. The full InChI is InChI=1S/C27H24N2O2S/c1-3-18(2)29-26(30)25(32-27(29)31)15-22-17-28(24-11-7-6-10-23(22)24)16-19-12-13-20-8-4-5-9-21(20)14-19/h4-15,17-18H,3,16H2,1-2H3/b25-15+/t18-/m1/s1.

What are the key properties of (5E)-3-[(2R)-butan-2-yl]-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-3-[(2R)-butan-2-yl]-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 440.57 g/mol, XLogP of 6.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(2R)-butan-2-yl]-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126025685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).