methyl (2S)-2-[(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

C19H22ClNO6S — CID 126104775

About methyl (2S)-2-[(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

methyl (2S)-2-[(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 126104775) has the molecular formula C19H22ClNO6S and a molecular weight of 427.91 g/mol. Its IUPAC name is methyl (2S)-2-[(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
• PubChem CID: 126104775
• Molecular Formula: C19H22ClNO6S
• Molecular Weight: 427.91 g/mol
• Exact Mass: 427.09
• IUPAC Name: methyl (2S)-2-[(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
• SMILES: CC[C@H](C)Oc1c(Cl)cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1OC
• InChI: InChI=1S/C19H22ClNO6S/c1-6-10(2)27-16-13(20)7-12(8-14(16)25-4)9-15-17(22)21(19(24)28-15)11(3)18(23)26-5/h7-11H,6H2,1-5H3/b15-9+/t10-,11-/m0/s1
• InChIKey: QGOUYANTIRSOLC-BVLLQVSASA-N
• XLogP: 4.12
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.91
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?

The IUPAC name of methyl (2S)-2-[(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 126104775) is methyl (2S)-2-[(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

What is the SMILES notation for methyl (2S)-2-[(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?

The canonical SMILES for methyl (2S)-2-[(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is CC[C@H](C)Oc1c(Cl)cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1OC.

What is the InChIKey of methyl (2S)-2-[(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?

The InChIKey is QGOUYANTIRSOLC-BVLLQVSASA-N. The full InChI is InChI=1S/C19H22ClNO6S/c1-6-10(2)27-16-13(20)7-12(8-14(16)25-4)9-15-17(22)21(19(24)28-15)11(3)18(23)26-5/h7-11H,6H2,1-5H3/b15-9+/t10-,11-/m0/s1.

What are the key properties of methyl (2S)-2-[(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?

methyl (2S)-2-[(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 427.91 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 126104775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).