(2S)-3-methyl-2-[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate

C18H20NO4S2- — CID 9153219

About (2S)-3-methyl-2-[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate

(2S)-3-methyl-2-[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate (PubChem CID 9153219) has the molecular formula C18H20NO4S2- and a molecular weight of 378.50 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate.

Molecular Properties

• Compound Name: (2S)-3-methyl-2-[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
• PubChem CID: 9153219
• Molecular Formula: C18H20NO4S2-
• Molecular Weight: 378.50 g/mol
• Exact Mass: 378.08
• IUPAC Name: (2S)-3-methyl-2-[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
• SMILES: CCCOc1ccc(/C=C2\SC(=S)N([C@H](C(=O)[O-])C(C)C)C2=O)cc1
• InChI: InChI=1S/C18H21NO4S2/c1-4-9-23-13-7-5-12(6-8-13)10-14-16(20)19(18(24)25-14)15(11(2)3)17(21)22/h5-8,10-11,15H,4,9H2,1-3H3,(H,21,22)/p-1/b14-10-/t15-/m0/s1
• InChIKey: XDYBWBNTRGSQEG-LTBFUDJGSA-M
• XLogP: 2.45
• TPSA: 69.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.50
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-3-methyl-2-[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?

The IUPAC name of (2S)-3-methyl-2-[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate (CID 9153219) is (2S)-3-methyl-2-[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate.

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

The canonical SMILES for (2S)-3-methyl-2-[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate is CCCOc1ccc(/C=C2\SC(=S)N([C@H](C(=O)[O-])C(C)C)C2=O)cc1.

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

The InChIKey is XDYBWBNTRGSQEG-LTBFUDJGSA-M. The full InChI is InChI=1S/C18H21NO4S2/c1-4-9-23-13-7-5-12(6-8-13)10-14-16(20)19(18(24)25-14)15(11(2)3)17(21)22/h5-8,10-11,15H,4,9H2,1-3H3,(H,21,22)/p-1/b14-10-/t15-/m0/s1.

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

(2S)-3-methyl-2-[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate has a molecular weight of 378.50 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-methyl-2-[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate is sourced from PubChem (CID 9153219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).