(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1,3-thiazolidin-4-one

C25H18Br2FIN2O2S — CID 137020719

About (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137020719) has the molecular formula C25H18Br2FIN2O2S and a molecular weight of 716.21 g/mol. Its IUPAC name is (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137020719
• Molecular Formula: C25H18Br2FIN2O2S
• Molecular Weight: 716.21 g/mol
• Exact Mass: 713.85
• IUPAC Name: (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1cc(/N=C2\NC(=O)/C(=C/c3cc(Br)c(OCc4ccccc4F)c(I)c3)S2)cc(C)c1Br
• InChI: InChI=1S/C25H18Br2FIN2O2S/c1-13-7-17(8-14(2)22(13)27)30-25-31-24(32)21(34-25)11-15-9-18(26)23(20(29)10-15)33-12-16-5-3-4-6-19(16)28/h3-11H,12H2,1-2H3,(H,30,31,32)/b21-11-
• InChIKey: QVSNDSROEXESSU-NHDPSOOVSA-N
• XLogP: 8.04
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.21
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1,3-thiazolidin-4-one (CID 137020719) is (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1,3-thiazolidin-4-one is Cc1cc(/N=C2\NC(=O)/C(=C/c3cc(Br)c(OCc4ccccc4F)c(I)c3)S2)cc(C)c1Br.

What is the InChIKey of (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is QVSNDSROEXESSU-NHDPSOOVSA-N. The full InChI is InChI=1S/C25H18Br2FIN2O2S/c1-13-7-17(8-14(2)22(13)27)30-25-31-24(32)21(34-25)11-15-9-18(26)23(20(29)10-15)33-12-16-5-3-4-6-19(16)28/h3-11H,12H2,1-2H3,(H,30,31,32)/b21-11-.

What are the key properties of (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1,3-thiazolidin-4-one?

(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 716.21 g/mol, XLogP of 8.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137020719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).