propan-2-yl 2-[(5E)-5-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C23H18Cl2N2O5S — CID 126115156

About propan-2-yl 2-[(5E)-5-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

propan-2-yl 2-[(5E)-5-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 126115156) has the molecular formula C23H18Cl2N2O5S and a molecular weight of 505.38 g/mol. Its IUPAC name is propan-2-yl 2-[(5E)-5-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[(5E)-5-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 126115156
• Molecular Formula: C23H18Cl2N2O5S
• Molecular Weight: 505.38 g/mol
• Exact Mass: 504.03
• IUPAC Name: propan-2-yl 2-[(5E)-5-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• SMILES: CC(C)OC(=O)CN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(Cl)c2)C1=O
• InChI: InChI=1S/C23H18Cl2N2O5S/c1-13(2)32-20(28)11-27-22(29)19(33-23(27)30)9-14-7-17(24)21(18(25)8-14)31-12-16-6-4-3-5-15(16)10-26/h3-9,13H,11-12H2,1-2H3/b19-9+
• InChIKey: YDKOTJGFYARACP-DJKKODMXSA-N
• XLogP: 5.43
• TPSA: 96.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.38
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 propan-2-yl 2-[(5E)-5-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of propan-2-yl 2-[(5E)-5-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 126115156) is propan-2-yl 2-[(5E)-5-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

What is the SMILES notation for propan-2-yl 2-[(5E)-5-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The canonical SMILES for propan-2-yl 2-[(5E)-5-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CC(C)OC(=O)CN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(Cl)c2)C1=O.

What is the InChIKey of propan-2-yl 2-[(5E)-5-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The InChIKey is YDKOTJGFYARACP-DJKKODMXSA-N. The full InChI is InChI=1S/C23H18Cl2N2O5S/c1-13(2)32-20(28)11-27-22(29)19(33-23(27)30)9-14-7-17(24)21(18(25)8-14)31-12-16-6-4-3-5-15(16)10-26/h3-9,13H,11-12H2,1-2H3/b19-9+.

What are the key properties of propan-2-yl 2-[(5E)-5-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

propan-2-yl 2-[(5E)-5-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 505.38 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[(5E)-5-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 126115156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).