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

C27H20ClN3O5S — CID 4772070

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

3-[[5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 4772070) has the molecular formula C27H20ClN3O5S and a molecular weight of 533.99 g/mol. Its IUPAC name is 3-[[5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 4772070
• Molecular Formula: C27H20ClN3O5S
• Molecular Weight: 533.99 g/mol
• Exact Mass: 533.08
• IUPAC Name: 3-[[5-[[3-chloro-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/c3cccc(C(=O)O)c3)N(C)C2=O)cc(Cl)c1OCc1ccccc1C#N
• InChI: InChI=1S/C27H20ClN3O5S/c1-31-25(32)23(37-27(31)30-20-9-5-8-17(13-20)26(33)34)12-16-10-21(28)24(22(11-16)35-2)36-15-19-7-4-3-6-18(19)14-29/h3-13H,15H2,1-2H3,(H,33,34)/b23-12?,30-27+
• InChIKey: DPQPOVQQLQKCNE-QQWPKRBHSA-N
• XLogP: 5.73
• 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	533.99
LogP ≤ 5	5.73
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 3-[[5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The IUPAC name of 3-[[5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 4772070) is 3-[[5-[[3-chloro-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 3-[[5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The canonical SMILES for 3-[[5-[[3-chloro-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/c3cccc(C(=O)O)c3)N(C)C2=O)cc(Cl)c1OCc1ccccc1C#N.

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

The InChIKey is DPQPOVQQLQKCNE-QQWPKRBHSA-N. The full InChI is InChI=1S/C27H20ClN3O5S/c1-31-25(32)23(37-27(31)30-20-9-5-8-17(13-20)26(33)34)12-16-10-21(28)24(22(11-16)35-2)36-15-19-7-4-3-6-18(19)14-29/h3-13H,15H2,1-2H3,(H,33,34)/b23-12?,30-27+.

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

3-[[5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 533.99 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 4772070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).