methyl 5-[[(5E)-5-[[3,5-dichloro-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate

C28H19Cl2NO6S — CID 126391985

About methyl 5-[[(5E)-5-[[3,5-dichloro-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate

methyl 5-[[(5E)-5-[[3,5-dichloro-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate (PubChem CID 126391985) has the molecular formula C28H19Cl2NO6S and a molecular weight of 568.43 g/mol. Its IUPAC name is methyl 5-[[(5E)-5-[[3,5-dichloro-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(5E)-5-[[3,5-dichloro-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
• PubChem CID: 126391985
• Molecular Formula: C28H19Cl2NO6S
• Molecular Weight: 568.43 g/mol
• Exact Mass: 567.03
• IUPAC Name: methyl 5-[[(5E)-5-[[3,5-dichloro-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cc(Cl)c(OCc4ccc5ccccc5c4)c(Cl)c3)C2=O)o1
• InChI: InChI=1S/C28H19Cl2NO6S/c1-35-27(33)23-9-8-20(37-23)14-31-26(32)24(38-28(31)34)13-17-11-21(29)25(22(30)12-17)36-15-16-6-7-18-4-2-3-5-19(18)10-16/h2-13H,14-15H2,1H3/b24-13+
• InChIKey: WPEAETKWUKINOK-ZMOGYAJESA-N
• XLogP: 7.34
• TPSA: 86.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.43
LogP ≤ 5	7.34
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 methyl 5-[[(5E)-5-[[3,5-dichloro-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[(5E)-5-[[3,5-dichloro-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate (CID 126391985) is methyl 5-[[(5E)-5-[[3,5-dichloro-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate.

What is the SMILES notation for methyl 5-[[(5E)-5-[[3,5-dichloro-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?

The canonical SMILES for methyl 5-[[(5E)-5-[[3,5-dichloro-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cc(Cl)c(OCc4ccc5ccccc5c4)c(Cl)c3)C2=O)o1.

What is the InChIKey of methyl 5-[[(5E)-5-[[3,5-dichloro-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?

The InChIKey is WPEAETKWUKINOK-ZMOGYAJESA-N. The full InChI is InChI=1S/C28H19Cl2NO6S/c1-35-27(33)23-9-8-20(37-23)14-31-26(32)24(38-28(31)34)13-17-11-21(29)25(22(30)12-17)36-15-16-6-7-18-4-2-3-5-19(18)10-16/h2-13H,14-15H2,1H3/b24-13+.

What are the key properties of methyl 5-[[(5E)-5-[[3,5-dichloro-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?

methyl 5-[[(5E)-5-[[3,5-dichloro-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate has a molecular weight of 568.43 g/mol, XLogP of 7.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(5E)-5-[[3,5-dichloro-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126391985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).