(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione

C21H26ClNO3S — CID 126134426

About (5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126134426) has the molecular formula C21H26ClNO3S and a molecular weight of 407.96 g/mol. Its IUPAC name is (5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126134426
• Molecular Formula: C21H26ClNO3S
• Molecular Weight: 407.96 g/mol
• Exact Mass: 407.13
• IUPAC Name: (5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione
• SMILES: CC[C@H](C)Oc1ccc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc1Cl
• InChI: InChI=1S/C21H26ClNO3S/c1-3-14(2)26-18-10-9-16(11-17(18)22)12-19-20(24)23(21(25)27-19)13-15-7-5-4-6-8-15/h9-12,14-15H,3-8,13H2,1-2H3/b19-12+/t14-/m0/s1
• InChIKey: IOIYNAIMHACPMU-BXUJETTOSA-N
• XLogP: 6.13
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.96
LogP ≤ 5	6.13
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)-5-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione (CID 126134426) is (5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione is CC[C@H](C)Oc1ccc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc1Cl.

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

The InChIKey is IOIYNAIMHACPMU-BXUJETTOSA-N. The full InChI is InChI=1S/C21H26ClNO3S/c1-3-14(2)26-18-10-9-16(11-17(18)22)12-19-20(24)23(21(25)27-19)13-15-7-5-4-6-8-15/h9-12,14-15H,3-8,13H2,1-2H3/b19-12+/t14-/m0/s1.

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

(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 407.96 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126134426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).