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

C27H20BrN3O5S — CID 4765734

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

4-[[5-[[2-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 4765734) has the molecular formula C27H20BrN3O5S and a molecular weight of 578.44 g/mol. Its IUPAC name is 4-[[5-[[2-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[5-[[2-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 4765734
• Molecular Formula: C27H20BrN3O5S
• Molecular Weight: 578.44 g/mol
• Exact Mass: 577.03
• IUPAC Name: 4-[[5-[[2-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• SMILES: COc1cc(C=C2S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)c(Br)cc1OCc1ccccc1C#N
• InChI: InChI=1S/C27H20BrN3O5S/c1-31-25(32)24(37-27(31)30-20-9-7-16(8-10-20)26(33)34)12-19-11-22(35-2)23(13-21(19)28)36-15-18-6-4-3-5-17(18)14-29/h3-13H,15H2,1-2H3,(H,33,34)/b24-12?,30-27+
• InChIKey: JAWCOZWJBGTVHZ-CDVZFPRVSA-N
• XLogP: 5.84
• TPSA: 112.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.44
LogP ≤ 5	5.84
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-[[5-[[2-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The IUPAC name of 4-[[5-[[2-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 4765734) is 4-[[5-[[2-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

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

The canonical SMILES for 4-[[5-[[2-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is COc1cc(C=C2S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)c(Br)cc1OCc1ccccc1C#N.

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

The InChIKey is JAWCOZWJBGTVHZ-CDVZFPRVSA-N. The full InChI is InChI=1S/C27H20BrN3O5S/c1-31-25(32)24(37-27(31)30-20-9-7-16(8-10-20)26(33)34)12-19-11-22(35-2)23(13-21(19)28)36-15-18-6-4-3-5-17(18)14-29/h3-13H,15H2,1-2H3,(H,33,34)/b24-12?,30-27+.

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

4-[[5-[[2-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 578.44 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[[2-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 4765734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).