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

C21H20NO4S2- — CID 9152961

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

(2S)-2-[(5Z)-5-[(2-butoxynaphthalen-1-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (PubChem CID 9152961) has the molecular formula C21H20NO4S2- and a molecular weight of 414.53 g/mol. Its IUPAC name is (2S)-2-[(5Z)-5-[(2-butoxynaphthalen-1-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

• Compound Name: (2S)-2-[(5Z)-5-[(2-butoxynaphthalen-1-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
• PubChem CID: 9152961
• Molecular Formula: C21H20NO4S2-
• Molecular Weight: 414.53 g/mol
• Exact Mass: 414.08
• IUPAC Name: (2S)-2-[(5Z)-5-[(2-butoxynaphthalen-1-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
• SMILES: CCCCOc1ccc2ccccc2c1/C=C1\SC(=S)N([C@@H](C)C(=O)[O-])C1=O
• InChI: InChI=1S/C21H21NO4S2/c1-3-4-11-26-17-10-9-14-7-5-6-8-15(14)16(17)12-18-19(23)22(21(27)28-18)13(2)20(24)25/h5-10,12-13H,3-4,11H2,1-2H3,(H,24,25)/p-1/b18-12-/t13-/m0/s1
• InChIKey: OHQYPBSLURSEDA-CYUIRQCWSA-M
• XLogP: 3.36
• TPSA: 69.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.53
LogP ≤ 5	3.36
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': '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 (2S)-2-[(5Z)-5-[(2-butoxynaphthalen-1-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?

The IUPAC name of (2S)-2-[(5Z)-5-[(2-butoxynaphthalen-1-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (CID 9152961) is (2S)-2-[(5Z)-5-[(2-butoxynaphthalen-1-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.

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

The canonical SMILES for (2S)-2-[(5Z)-5-[(2-butoxynaphthalen-1-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is CCCCOc1ccc2ccccc2c1/C=C1\SC(=S)N([C@@H](C)C(=O)[O-])C1=O.

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

The InChIKey is OHQYPBSLURSEDA-CYUIRQCWSA-M. The full InChI is InChI=1S/C21H21NO4S2/c1-3-4-11-26-17-10-9-14-7-5-6-8-15(14)16(17)12-18-19(23)22(21(27)28-18)13(2)20(24)25/h5-10,12-13H,3-4,11H2,1-2H3,(H,24,25)/p-1/b18-12-/t13-/m0/s1.

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

(2S)-2-[(5Z)-5-[(2-butoxynaphthalen-1-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 414.53 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(5Z)-5-[(2-butoxynaphthalen-1-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 9152961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).