4-[[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C27H21N3O5S — CID 6532308

About 4-[[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

4-[[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 6532308) has the molecular formula C27H21N3O5S and a molecular weight of 499.55 g/mol. Its IUPAC name is 4-[[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 6532308
• Molecular Formula: C27H21N3O5S
• Molecular Weight: 499.55 g/mol
• Exact Mass: 499.12
• IUPAC Name: 4-[[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• SMILES: COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)ccc1OCc1ccccc1C#N
• InChI: InChI=1S/C27H21N3O5S/c1-30-25(31)24(36-27(30)29-21-10-8-18(9-11-21)26(32)33)14-17-7-12-22(23(13-17)34-2)35-16-20-6-4-3-5-19(20)15-28/h3-14H,16H2,1-2H3,(H,32,33)/b24-14-,29-27+
• InChIKey: BMYJBJAVJGPZEA-IVRRFPEOSA-N
• XLogP: 5.08
• TPSA: 112.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.55
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 4-[[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The IUPAC name of 4-[[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 6532308) is 4-[[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

What is the SMILES notation for 4-[[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The canonical SMILES for 4-[[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)ccc1OCc1ccccc1C#N.

What is the InChIKey of 4-[[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The InChIKey is BMYJBJAVJGPZEA-IVRRFPEOSA-N. The full InChI is InChI=1S/C27H21N3O5S/c1-30-25(31)24(36-27(30)29-21-10-8-18(9-11-21)26(32)33)14-17-7-12-22(23(13-17)34-2)35-16-20-6-4-3-5-19(20)15-28/h3-14H,16H2,1-2H3,(H,32,33)/b24-14-,29-27+.

What are the key properties of 4-[[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

4-[[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 499.55 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 6532308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).