methyl (2S)-2-[(5Z)-5-[[6-(2,3-dimethoxyphenyl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate

C27H24N2O5S2 — CID 89093072

About methyl (2S)-2-[(5Z)-5-[[6-(2,3-dimethoxyphenyl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate

methyl (2S)-2-[(5Z)-5-[[6-(2,3-dimethoxyphenyl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate (PubChem CID 89093072) has the molecular formula C27H24N2O5S2 and a molecular weight of 520.63 g/mol. Its IUPAC name is methyl (2S)-2-[(5Z)-5-[[6-(2,3-dimethoxyphenyl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(5Z)-5-[[6-(2,3-dimethoxyphenyl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate
• PubChem CID: 89093072
• Molecular Formula: C27H24N2O5S2
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.11
• IUPAC Name: methyl (2S)-2-[(5Z)-5-[[6-(2,3-dimethoxyphenyl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate
• SMILES: COC(=O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(-c3cccc(OC)c3OC)nc2)SC1=S
• InChI: InChI=1S/C27H24N2O5S2/c1-32-22-11-7-10-19(24(22)33-2)20-13-12-18(16-28-20)15-23-25(30)29(27(35)36-23)21(26(31)34-3)14-17-8-5-4-6-9-17/h4-13,15-16,21H,14H2,1-3H3/b23-15-/t21-/m0/s1
• InChIKey: VUCBAICZHHLESJ-XUVWKZFSSA-N
• XLogP: 4.75
• TPSA: 77.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(5Z)-5-[[6-(2,3-dimethoxyphenyl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate?

The IUPAC name of methyl (2S)-2-[(5Z)-5-[[6-(2,3-dimethoxyphenyl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate (CID 89093072) is methyl (2S)-2-[(5Z)-5-[[6-(2,3-dimethoxyphenyl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate.

What is the SMILES notation for methyl (2S)-2-[(5Z)-5-[[6-(2,3-dimethoxyphenyl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate?

The canonical SMILES for methyl (2S)-2-[(5Z)-5-[[6-(2,3-dimethoxyphenyl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(-c3cccc(OC)c3OC)nc2)SC1=S.

What is the InChIKey of methyl (2S)-2-[(5Z)-5-[[6-(2,3-dimethoxyphenyl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate?

The InChIKey is VUCBAICZHHLESJ-XUVWKZFSSA-N. The full InChI is InChI=1S/C27H24N2O5S2/c1-32-22-11-7-10-19(24(22)33-2)20-13-12-18(16-28-20)15-23-25(30)29(27(35)36-23)21(26(31)34-3)14-17-8-5-4-6-9-17/h4-13,15-16,21H,14H2,1-3H3/b23-15-/t21-/m0/s1.

What are the key properties of methyl (2S)-2-[(5Z)-5-[[6-(2,3-dimethoxyphenyl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate?

methyl (2S)-2-[(5Z)-5-[[6-(2,3-dimethoxyphenyl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate has a molecular weight of 520.63 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(5Z)-5-[[6-(2,3-dimethoxyphenyl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate is sourced from PubChem (CID 89093072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).