(5E)-3-(cyclohexylmethyl)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C21H27NO4S — CID 126139717

About (5E)-3-(cyclohexylmethyl)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-(cyclohexylmethyl)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126139717) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is (5E)-3-(cyclohexylmethyl)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-(cyclohexylmethyl)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126139717
• Molecular Formula: C21H27NO4S
• Molecular Weight: 389.52 g/mol
• Exact Mass: 389.17
• IUPAC Name: (5E)-3-(cyclohexylmethyl)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: COc1cccc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)c1OC(C)C
• InChI: InChI=1S/C21H27NO4S/c1-14(2)26-19-16(10-7-11-17(19)25-3)12-18-20(23)22(21(24)27-18)13-15-8-5-4-6-9-15/h7,10-12,14-15H,4-6,8-9,13H2,1-3H3/b18-12+
• InChIKey: MITXNLRXBPDRHU-LDADJPATSA-N
• XLogP: 5.10
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.52
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-(cyclohexylmethyl)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-(cyclohexylmethyl)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126139717) is (5E)-3-(cyclohexylmethyl)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-(cyclohexylmethyl)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-(cyclohexylmethyl)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is COc1cccc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)c1OC(C)C.

What is the InChIKey of (5E)-3-(cyclohexylmethyl)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is MITXNLRXBPDRHU-LDADJPATSA-N. The full InChI is InChI=1S/C21H27NO4S/c1-14(2)26-19-16(10-7-11-17(19)25-3)12-18-20(23)22(21(24)27-18)13-15-8-5-4-6-9-15/h7,10-12,14-15H,4-6,8-9,13H2,1-3H3/b18-12+.

What are the key properties of (5E)-3-(cyclohexylmethyl)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-3-(cyclohexylmethyl)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 389.52 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(cyclohexylmethyl)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126139717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).