(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C22H23NO3S3 — CID 126344284

About (5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126344284) has the molecular formula C22H23NO3S3 and a molecular weight of 445.63 g/mol. Its IUPAC name is (5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126344284
• Molecular Formula: C22H23NO3S3
• Molecular Weight: 445.63 g/mol
• Exact Mass: 445.08
• IUPAC Name: (5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CC[C@H](C)Oc1ccc(/C=C2\SC(=S)N(c3cccc(SC)c3)C2=O)cc1OC
• InChI: InChI=1S/C22H23NO3S3/c1-5-14(2)26-18-10-9-15(11-19(18)25-3)12-20-21(24)23(22(27)29-20)16-7-6-8-17(13-16)28-4/h6-14H,5H2,1-4H3/b20-12-/t14-/m0/s1
• InChIKey: DWGZQOYIFHAIMF-GQFJFNLSSA-N
• XLogP: 6.00
• TPSA: 38.77 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.63
LogP ≤ 5	6.00
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 (5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126344284) is (5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CC[C@H](C)Oc1ccc(/C=C2\SC(=S)N(c3cccc(SC)c3)C2=O)cc1OC.

What is the InChIKey of (5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is DWGZQOYIFHAIMF-GQFJFNLSSA-N. The full InChI is InChI=1S/C22H23NO3S3/c1-5-14(2)26-18-10-9-15(11-19(18)25-3)12-20-21(24)23(22(27)29-20)16-7-6-8-17(13-16)28-4/h6-14H,5H2,1-4H3/b20-12-/t14-/m0/s1.

What are the key properties of (5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 445.63 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126344284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).