3-[[(5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C28H24Cl2N2O5S — CID 21228104

About 3-[[(5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

3-[[(5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 21228104) has the molecular formula C28H24Cl2N2O5S and a molecular weight of 571.48 g/mol. Its IUPAC name is 3-[[(5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[(5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 21228104
• Molecular Formula: C28H24Cl2N2O5S
• Molecular Weight: 571.48 g/mol
• Exact Mass: 570.08
• IUPAC Name: 3-[[(5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• SMILES: CCOc1cc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(CC)C2=O)cc(Cl)c1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C28H24Cl2N2O5S/c1-3-32-26(33)24(38-28(32)31-21-7-5-6-19(15-21)27(34)35)14-18-12-22(30)25(23(13-18)36-4-2)37-16-17-8-10-20(29)11-9-17/h5-15H,3-4,16H2,1-2H3,(H,34,35)/b24-14-,31-28+
• InChIKey: HAMYCBWDHIINSH-HFNVZGQZSA-N
• XLogP: 7.29
• TPSA: 88.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.48
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 3-[[(5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The IUPAC name of 3-[[(5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 21228104) is 3-[[(5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

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

The canonical SMILES for 3-[[(5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCOc1cc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(CC)C2=O)cc(Cl)c1OCc1ccc(Cl)cc1.

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

The InChIKey is HAMYCBWDHIINSH-HFNVZGQZSA-N. The full InChI is InChI=1S/C28H24Cl2N2O5S/c1-3-32-26(33)24(38-28(32)31-21-7-5-6-19(15-21)27(34)35)14-18-12-22(30)25(23(13-18)36-4-2)37-16-17-8-10-20(29)11-9-17/h5-15H,3-4,16H2,1-2H3,(H,34,35)/b24-14-,31-28+.

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

3-[[(5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 571.48 g/mol, XLogP of 7.29, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 21228104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).