methyl (2S)-2-[(5E)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

C27H22N2O4S — CID 126072945

About methyl (2S)-2-[(5E)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

methyl (2S)-2-[(5E)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 126072945) has the molecular formula C27H22N2O4S and a molecular weight of 470.55 g/mol. Its IUPAC name is methyl (2S)-2-[(5E)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(5E)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
• PubChem CID: 126072945
• Molecular Formula: C27H22N2O4S
• Molecular Weight: 470.55 g/mol
• Exact Mass: 470.13
• IUPAC Name: methyl (2S)-2-[(5E)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
• SMILES: COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cn(Cc3ccc4ccccc4c3)c3ccccc23)C1=O
• InChI: InChI=1S/C27H22N2O4S/c1-17(26(31)33-2)29-25(30)24(34-27(29)32)14-21-16-28(23-10-6-5-9-22(21)23)15-18-11-12-19-7-3-4-8-20(19)13-18/h3-14,16-17H,15H2,1-2H3/b24-14+/t17-/m0/s1
• InChIKey: LPAOCBSMOIGIRI-ZZQPOVDQSA-N
• XLogP: 5.44
• TPSA: 68.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.55
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 methyl (2S)-2-[(5E)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?

The IUPAC name of methyl (2S)-2-[(5E)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 126072945) is methyl (2S)-2-[(5E)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

What is the SMILES notation for methyl (2S)-2-[(5E)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?

The canonical SMILES for methyl (2S)-2-[(5E)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cn(Cc3ccc4ccccc4c3)c3ccccc23)C1=O.

What is the InChIKey of methyl (2S)-2-[(5E)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?

The InChIKey is LPAOCBSMOIGIRI-ZZQPOVDQSA-N. The full InChI is InChI=1S/C27H22N2O4S/c1-17(26(31)33-2)29-25(30)24(34-27(29)32)14-21-16-28(23-10-6-5-9-22(21)23)15-18-11-12-19-7-3-4-8-20(19)13-18/h3-14,16-17H,15H2,1-2H3/b24-14+/t17-/m0/s1.

What are the key properties of methyl (2S)-2-[(5E)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?

methyl (2S)-2-[(5E)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 470.55 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(5E)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 126072945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).