(2S)-2-[(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate

C19H22NO5S2- — CID 9153286

About (2S)-2-[(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate

(2S)-2-[(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate (PubChem CID 9153286) has the molecular formula C19H22NO5S2- and a molecular weight of 408.52 g/mol. Its IUPAC name is (2S)-2-[(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate.

Molecular Properties

• Compound Name: (2S)-2-[(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate
• PubChem CID: 9153286
• Molecular Formula: C19H22NO5S2-
• Molecular Weight: 408.52 g/mol
• Exact Mass: 408.09
• IUPAC Name: (2S)-2-[(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate
• SMILES: CCOc1ccc(/C=C2\SC(=S)N([C@H](C(=O)[O-])C(C)C)C2=O)cc1OCC
• InChI: InChI=1S/C19H23NO5S2/c1-5-24-13-8-7-12(9-14(13)25-6-2)10-15-17(21)20(19(26)27-15)16(11(3)4)18(22)23/h7-11,16H,5-6H2,1-4H3,(H,22,23)/p-1/b15-10-/t16-/m0/s1
• InChIKey: WQNMVDAMADLQDU-IZNAZMGOSA-M
• XLogP: 2.46
• TPSA: 78.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.52
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 (2S)-2-[(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate?

The IUPAC name of (2S)-2-[(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate (CID 9153286) is (2S)-2-[(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate.

What is the SMILES notation for (2S)-2-[(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate?

The canonical SMILES for (2S)-2-[(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate is CCOc1ccc(/C=C2\SC(=S)N([C@H](C(=O)[O-])C(C)C)C2=O)cc1OCC.

What is the InChIKey of (2S)-2-[(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate?

The InChIKey is WQNMVDAMADLQDU-IZNAZMGOSA-M. The full InChI is InChI=1S/C19H23NO5S2/c1-5-24-13-8-7-12(9-14(13)25-6-2)10-15-17(21)20(19(26)27-15)16(11(3)4)18(22)23/h7-11,16H,5-6H2,1-4H3,(H,22,23)/p-1/b15-10-/t16-/m0/s1.

What are the key properties of (2S)-2-[(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate?

(2S)-2-[(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate has a molecular weight of 408.52 g/mol, XLogP of 2.46, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate is sourced from PubChem (CID 9153286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).