[(2S)-butan-2-yl] 2-[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C25H23ClN2O6S — CID 126211004

About [(2S)-butan-2-yl] 2-[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

[(2S)-butan-2-yl] 2-[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 126211004) has the molecular formula C25H23ClN2O6S and a molecular weight of 514.99 g/mol. Its IUPAC name is [(2S)-butan-2-yl] 2-[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: [(2S)-butan-2-yl] 2-[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 126211004
• Molecular Formula: C25H23ClN2O6S
• Molecular Weight: 514.99 g/mol
• Exact Mass: 514.10
• IUPAC Name: [(2S)-butan-2-yl] 2-[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• SMILES: CC[C@H](C)OC(=O)CN1C(=O)S/C(=C\c2cc(Cl)c(OCc3ccccc3C#N)c(OC)c2)C1=O
• InChI: InChI=1S/C25H23ClN2O6S/c1-4-15(2)34-22(29)13-28-24(30)21(35-25(28)31)11-16-9-19(26)23(20(10-16)32-3)33-14-18-8-6-5-7-17(18)12-27/h5-11,15H,4,13-14H2,1-3H3/b21-11-/t15-/m0/s1
• InChIKey: JNQMBQNRKHPIEX-SYZMQFJCSA-N
• XLogP: 5.18
• TPSA: 105.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.99
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 [(2S)-butan-2-yl] 2-[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of [(2S)-butan-2-yl] 2-[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 126211004) is [(2S)-butan-2-yl] 2-[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

What is the SMILES notation for [(2S)-butan-2-yl] 2-[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The canonical SMILES for [(2S)-butan-2-yl] 2-[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CC[C@H](C)OC(=O)CN1C(=O)S/C(=C\c2cc(Cl)c(OCc3ccccc3C#N)c(OC)c2)C1=O.

What is the InChIKey of [(2S)-butan-2-yl] 2-[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The InChIKey is JNQMBQNRKHPIEX-SYZMQFJCSA-N. The full InChI is InChI=1S/C25H23ClN2O6S/c1-4-15(2)34-22(29)13-28-24(30)21(35-25(28)31)11-16-9-19(26)23(20(10-16)32-3)33-14-18-8-6-5-7-17(18)12-27/h5-11,15H,4,13-14H2,1-3H3/b21-11-/t15-/m0/s1.

What are the key properties of [(2S)-butan-2-yl] 2-[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

[(2S)-butan-2-yl] 2-[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 514.99 g/mol, XLogP of 5.18, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-butan-2-yl] 2-[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 126211004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).