ethyl 4-[[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

C30H26ClN3O5S — CID 6208652

About ethyl 4-[[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

ethyl 4-[[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 6208652) has the molecular formula C30H26ClN3O5S and a molecular weight of 576.07 g/mol. Its IUPAC name is ethyl 4-[[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 6208652
• Molecular Formula: C30H26ClN3O5S
• Molecular Weight: 576.07 g/mol
• Exact Mass: 575.13
• IUPAC Name: ethyl 4-[[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: CCOC(=O)c1ccc(/N=C2/S/C(=C\c3cc(Cl)c(OCc4ccccc4C#N)c(OCC)c3)C(=O)N2C)cc1
• InChI: InChI=1S/C30H26ClN3O5S/c1-4-37-25-15-19(14-24(31)27(25)39-18-22-9-7-6-8-21(22)17-32)16-26-28(35)34(3)30(40-26)33-23-12-10-20(11-13-23)29(36)38-5-2/h6-16H,4-5,18H2,1-3H3/b26-16-,33-30+
• InChIKey: FLSJNLVMDSCFIZ-WGVGZAEVSA-N
• XLogP: 6.60
• TPSA: 101.22 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.07
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The IUPAC name of ethyl 4-[[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 6208652) is ethyl 4-[[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

What is the SMILES notation for ethyl 4-[[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The canonical SMILES for ethyl 4-[[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCOC(=O)c1ccc(/N=C2/S/C(=C\c3cc(Cl)c(OCc4ccccc4C#N)c(OCC)c3)C(=O)N2C)cc1.

What is the InChIKey of ethyl 4-[[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The InChIKey is FLSJNLVMDSCFIZ-WGVGZAEVSA-N. The full InChI is InChI=1S/C30H26ClN3O5S/c1-4-37-25-15-19(14-24(31)27(25)39-18-22-9-7-6-8-21(22)17-32)16-26-28(35)34(3)30(40-26)33-23-12-10-20(11-13-23)29(36)38-5-2/h6-16H,4-5,18H2,1-3H3/b26-16-,33-30+.

What are the key properties of ethyl 4-[[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

ethyl 4-[[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 576.07 g/mol, XLogP of 6.60, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 6208652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).