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

C27H23ClN2O5S — CID 135482994

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

3-[[5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid (PubChem CID 135482994) has the molecular formula C27H23ClN2O5S and a molecular weight of 523.01 g/mol. Its IUPAC name is 3-[[5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[[5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid
• PubChem CID: 135482994
• Molecular Formula: C27H23ClN2O5S
• Molecular Weight: 523.01 g/mol
• Exact Mass: 522.10
• IUPAC Name: 3-[[5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid
• SMILES: CCOc1cc(C=C2S/C(=N\c3cc(C(=O)O)ccc3C)NC2=O)ccc1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C27H23ClN2O5S/c1-3-34-23-12-18(7-11-22(23)35-15-17-5-9-20(28)10-6-17)13-24-25(31)30-27(36-24)29-21-14-19(26(32)33)8-4-16(21)2/h4-14H,3,15H2,1-2H3,(H,32,33)(H,29,30,31)
• InChIKey: KUSLEXWVGCPTDR-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 97.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.01
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
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-[[5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid?

The IUPAC name of 3-[[5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid (CID 135482994) is 3-[[5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid.

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

The canonical SMILES for 3-[[5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid is CCOc1cc(C=C2S/C(=N\c3cc(C(=O)O)ccc3C)NC2=O)ccc1OCc1ccc(Cl)cc1.

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

The InChIKey is KUSLEXWVGCPTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O5S/c1-3-34-23-12-18(7-11-22(23)35-15-17-5-9-20(28)10-6-17)13-24-25(31)30-27(36-24)29-21-14-19(26(32)33)8-4-16(21)2/h4-14H,3,15H2,1-2H3,(H,32,33)(H,29,30,31).

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

3-[[5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid has a molecular weight of 523.01 g/mol, XLogP of 6.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid is sourced from PubChem (CID 135482994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).