2-methylpropyl 2-[(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate

C17H18N2O7S2 — CID 19182479

About 2-methylpropyl 2-[(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate

2-methylpropyl 2-[(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (PubChem CID 19182479) has the molecular formula C17H18N2O7S2 and a molecular weight of 426.47 g/mol. Its IUPAC name is 2-methylpropyl 2-[(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: 2-methylpropyl 2-[(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 19182479
• Molecular Formula: C17H18N2O7S2
• Molecular Weight: 426.47 g/mol
• Exact Mass: 426.06
• IUPAC Name: 2-methylpropyl 2-[(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
• SMILES: COc1cc(/C=C2\SC(=S)N(CC(=O)OCC(C)C)C2=O)cc([N+](=O)[O-])c1O
• InChI: InChI=1S/C17H18N2O7S2/c1-9(2)8-26-14(20)7-18-16(22)13(28-17(18)27)6-10-4-11(19(23)24)15(21)12(5-10)25-3/h4-6,9,21H,7-8H2,1-3H3/b13-6-
• InChIKey: PZGOCRSHBIFMTB-MLPAPPSSSA-N
• XLogP: 2.71
• TPSA: 119.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.47
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of 2-methylpropyl 2-[(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (CID 19182479) is 2-methylpropyl 2-[(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.

What is the SMILES notation for 2-methylpropyl 2-[(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?

The canonical SMILES for 2-methylpropyl 2-[(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is COc1cc(/C=C2\SC(=S)N(CC(=O)OCC(C)C)C2=O)cc([N+](=O)[O-])c1O.

What is the InChIKey of 2-methylpropyl 2-[(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?

The InChIKey is PZGOCRSHBIFMTB-MLPAPPSSSA-N. The full InChI is InChI=1S/C17H18N2O7S2/c1-9(2)8-26-14(20)7-18-16(22)13(28-17(18)27)6-10-4-11(19(23)24)15(21)12(5-10)25-3/h4-6,9,21H,7-8H2,1-3H3/b13-6-.

What are the key properties of 2-methylpropyl 2-[(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?

2-methylpropyl 2-[(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate has a molecular weight of 426.47 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 2-[(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 19182479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).