(5E)-3-[(2S)-butan-2-yl]-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione

C21H23NO3S — CID 126019365

About (5E)-3-[(2S)-butan-2-yl]-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(2S)-butan-2-yl]-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126019365) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is (5E)-3-[(2S)-butan-2-yl]-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(2S)-butan-2-yl]-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126019365
• Molecular Formula: C21H23NO3S
• Molecular Weight: 369.49 g/mol
• Exact Mass: 369.14
• IUPAC Name: (5E)-3-[(2S)-butan-2-yl]-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CC[C@H](C)N1C(=O)S/C(=C/c2c(OC(C)C)ccc3ccccc23)C1=O
• InChI: InChI=1S/C21H23NO3S/c1-5-14(4)22-20(23)19(26-21(22)24)12-17-16-9-7-6-8-15(16)10-11-18(17)25-13(2)3/h6-14H,5H2,1-4H3/b19-12+/t14-/m0/s1
• InChIKey: KNTPPFKYTXQXPZ-BXUJETTOSA-N
• XLogP: 5.46
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	369.49
LogP ≤ 5	5.46
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-[(2S)-butan-2-yl]-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(2S)-butan-2-yl]-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126019365) is (5E)-3-[(2S)-butan-2-yl]-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-[(2S)-butan-2-yl]-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-[(2S)-butan-2-yl]-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione is CC[C@H](C)N1C(=O)S/C(=C/c2c(OC(C)C)ccc3ccccc23)C1=O.

What is the InChIKey of (5E)-3-[(2S)-butan-2-yl]-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is KNTPPFKYTXQXPZ-BXUJETTOSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-5-14(4)22-20(23)19(26-21(22)24)12-17-16-9-7-6-8-15(16)10-11-18(17)25-13(2)3/h6-14H,5H2,1-4H3/b19-12+/t14-/m0/s1.

What are the key properties of (5E)-3-[(2S)-butan-2-yl]-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-3-[(2S)-butan-2-yl]-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 369.49 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(2S)-butan-2-yl]-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126019365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).