tert-butyl 2-[5-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C25H26ClNO6S — CID 5115059

About tert-butyl 2-[5-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

tert-butyl 2-[5-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 5115059) has the molecular formula C25H26ClNO6S and a molecular weight of 504.00 g/mol. Its IUPAC name is tert-butyl 2-[5-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[5-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 5115059
• Molecular Formula: C25H26ClNO6S
• Molecular Weight: 504.00 g/mol
• Exact Mass: 503.12
• IUPAC Name: tert-butyl 2-[5-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• SMILES: COc1cc(C=C2SC(=O)N(CC(=O)OC(C)(C)C)C2=O)cc(Cl)c1OCc1cccc(C)c1
• InChI: InChI=1S/C25H26ClNO6S/c1-15-7-6-8-16(9-15)14-32-22-18(26)10-17(11-19(22)31-5)12-20-23(29)27(24(30)34-20)13-21(28)33-25(2,3)4/h6-12H,13-14H2,1-5H3
• InChIKey: HXSTWRMOZBIVQB-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.00
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 tert-butyl 2-[5-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of tert-butyl 2-[5-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 5115059) is tert-butyl 2-[5-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

What is the SMILES notation for tert-butyl 2-[5-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The canonical SMILES for tert-butyl 2-[5-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is COc1cc(C=C2SC(=O)N(CC(=O)OC(C)(C)C)C2=O)cc(Cl)c1OCc1cccc(C)c1.

What is the InChIKey of tert-butyl 2-[5-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The InChIKey is HXSTWRMOZBIVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO6S/c1-15-7-6-8-16(9-15)14-32-22-18(26)10-17(11-19(22)31-5)12-20-23(29)27(24(30)34-20)13-21(28)33-25(2,3)4/h6-12H,13-14H2,1-5H3.

What are the key properties of tert-butyl 2-[5-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

tert-butyl 2-[5-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 504.00 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 5115059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).