4-[[(5Z)-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C26H19Cl2FN2O4S — CID 21228285

About 4-[[(5Z)-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

4-[[(5Z)-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 21228285) has the molecular formula C26H19Cl2FN2O4S and a molecular weight of 545.42 g/mol. Its IUPAC name is 4-[[(5Z)-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(5Z)-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 21228285
• Molecular Formula: C26H19Cl2FN2O4S
• Molecular Weight: 545.42 g/mol
• Exact Mass: 544.04
• IUPAC Name: 4-[[(5Z)-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• SMILES: CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(Cl)c2)S/C1=N/c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C26H19Cl2FN2O4S/c1-2-31-24(32)22(36-26(31)30-18-9-7-16(8-10-18)25(33)34)13-15-11-19(27)23(20(28)12-15)35-14-17-5-3-4-6-21(17)29/h3-13H,2,14H2,1H3,(H,33,34)/b22-13-,30-26+
• InChIKey: AQNIHSXCGJUGMJ-YQRLWAIUSA-N
• XLogP: 7.03
• TPSA: 79.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.42
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The IUPAC name of 4-[[(5Z)-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 21228285) is 4-[[(5Z)-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

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

The canonical SMILES for 4-[[(5Z)-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(Cl)c2)S/C1=N/c1ccc(C(=O)O)cc1.

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

The InChIKey is AQNIHSXCGJUGMJ-YQRLWAIUSA-N. The full InChI is InChI=1S/C26H19Cl2FN2O4S/c1-2-31-24(32)22(36-26(31)30-18-9-7-16(8-10-18)25(33)34)13-15-11-19(27)23(20(28)12-15)35-14-17-5-3-4-6-21(17)29/h3-13H,2,14H2,1H3,(H,33,34)/b22-13-,30-26+.

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

4-[[(5Z)-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 545.42 g/mol, XLogP of 7.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(5Z)-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 21228285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).