ethyl 2-chloro-5-[[2-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

C30H24ClN3O7S — CID 126166946

About ethyl 2-chloro-5-[[2-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

ethyl 2-chloro-5-[[2-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (PubChem CID 126166946) has the molecular formula C30H24ClN3O7S and a molecular weight of 606.06 g/mol. Its IUPAC name is ethyl 2-chloro-5-[[2-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 2-chloro-5-[[2-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• PubChem CID: 126166946
• Molecular Formula: C30H24ClN3O7S
• Molecular Weight: 606.06 g/mol
• Exact Mass: 605.10
• IUPAC Name: ethyl 2-chloro-5-[[2-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCc4ccccc4C#N)c(OC)c3)C2=O)ccc1Cl
• InChI: InChI=1S/C30H24ClN3O7S/c1-3-40-29(37)22-14-21(9-10-23(22)31)33-27(35)16-34-28(36)26(42-30(34)38)13-18-8-11-24(25(12-18)39-2)41-17-20-7-5-4-6-19(20)15-32/h4-14H,3,16-17H2,1-2H3,(H,33,35)/b26-13-
• InChIKey: VPWGQCPPQRSQCI-ZMFRSBBQSA-N
• XLogP: 5.65
• TPSA: 135.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.06
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 ethyl 2-chloro-5-[[2-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The IUPAC name of ethyl 2-chloro-5-[[2-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (CID 126166946) is ethyl 2-chloro-5-[[2-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

What is the SMILES notation for ethyl 2-chloro-5-[[2-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The canonical SMILES for ethyl 2-chloro-5-[[2-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCc4ccccc4C#N)c(OC)c3)C2=O)ccc1Cl.

What is the InChIKey of ethyl 2-chloro-5-[[2-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The InChIKey is VPWGQCPPQRSQCI-ZMFRSBBQSA-N. The full InChI is InChI=1S/C30H24ClN3O7S/c1-3-40-29(37)22-14-21(9-10-23(22)31)33-27(35)16-34-28(36)26(42-30(34)38)13-18-8-11-24(25(12-18)39-2)41-17-20-7-5-4-6-19(20)15-32/h4-14H,3,16-17H2,1-2H3,(H,33,35)/b26-13-.

What are the key properties of ethyl 2-chloro-5-[[2-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

ethyl 2-chloro-5-[[2-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate has a molecular weight of 606.06 g/mol, XLogP of 5.65, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-chloro-5-[[2-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 126166946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).