(2R)-2-[(5E)-5-[[3-methoxy-4-[(2R)-nonan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid

C24H31NO7S2 — CID 98160179

About (2R)-2-[(5E)-5-[[3-methoxy-4-[(2R)-nonan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid

(2R)-2-[(5E)-5-[[3-methoxy-4-[(2R)-nonan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid (PubChem CID 98160179) has the molecular formula C24H31NO7S2 and a molecular weight of 509.65 g/mol. Its IUPAC name is (2R)-2-[(5E)-5-[[3-methoxy-4-[(2R)-nonan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[(5E)-5-[[3-methoxy-4-[(2R)-nonan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
• PubChem CID: 98160179
• Molecular Formula: C24H31NO7S2
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.15
• IUPAC Name: (2R)-2-[(5E)-5-[[3-methoxy-4-[(2R)-nonan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
• SMILES: CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N([C@H](CC(=O)O)C(=O)O)C2=O)cc1OC
• InChI: InChI=1S/C24H31NO7S2/c1-4-5-6-7-8-9-15(2)32-18-11-10-16(12-19(18)31-3)13-20-22(28)25(24(33)34-20)17(23(29)30)14-21(26)27/h10-13,15,17H,4-9,14H2,1-3H3,(H,26,27)(H,29,30)/b20-13+/t15-,17-/m1/s1
• InChIKey: BUIXKZJJJUVVIA-GUTWODCUSA-N
• XLogP: 4.95
• TPSA: 113.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 (2R)-2-[(5E)-5-[[3-methoxy-4-[(2R)-nonan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid?

The IUPAC name of (2R)-2-[(5E)-5-[[3-methoxy-4-[(2R)-nonan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid (CID 98160179) is (2R)-2-[(5E)-5-[[3-methoxy-4-[(2R)-nonan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid.

What is the SMILES notation for (2R)-2-[(5E)-5-[[3-methoxy-4-[(2R)-nonan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid?

The canonical SMILES for (2R)-2-[(5E)-5-[[3-methoxy-4-[(2R)-nonan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid is CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N([C@H](CC(=O)O)C(=O)O)C2=O)cc1OC.

What is the InChIKey of (2R)-2-[(5E)-5-[[3-methoxy-4-[(2R)-nonan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid?

The InChIKey is BUIXKZJJJUVVIA-GUTWODCUSA-N. The full InChI is InChI=1S/C24H31NO7S2/c1-4-5-6-7-8-9-15(2)32-18-11-10-16(12-19(18)31-3)13-20-22(28)25(24(33)34-20)17(23(29)30)14-21(26)27/h10-13,15,17H,4-9,14H2,1-3H3,(H,26,27)(H,29,30)/b20-13+/t15-,17-/m1/s1.

What are the key properties of (2R)-2-[(5E)-5-[[3-methoxy-4-[(2R)-nonan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid?

(2R)-2-[(5E)-5-[[3-methoxy-4-[(2R)-nonan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid has a molecular weight of 509.65 g/mol, XLogP of 4.95, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(5E)-5-[[3-methoxy-4-[(2R)-nonan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid is sourced from PubChem (CID 98160179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).