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

C25H19BrFIN2O2S — CID 137021466

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

(5Z)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137021466) has the molecular formula C25H19BrFIN2O2S and a molecular weight of 637.31 g/mol. Its IUPAC name is (5Z)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137021466
• Molecular Formula: C25H19BrFIN2O2S
• Molecular Weight: 637.31 g/mol
• Exact Mass: 635.94
• IUPAC Name: (5Z)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCc1ccc(/N=C2\NC(=O)/C(=C/c3cc(Br)c(OCc4ccccc4F)c(I)c3)S2)cc1
• InChI: InChI=1S/C25H19BrFIN2O2S/c1-2-15-7-9-18(10-8-15)29-25-30-24(31)22(33-25)13-16-11-19(26)23(21(28)12-16)32-14-17-5-3-4-6-20(17)27/h3-13H,2,14H2,1H3,(H,29,30,31)/b22-13-
• InChIKey: NMXBDCJTKVRXSH-XKZIYDEJSA-N
• XLogP: 7.23
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.31
LogP ≤ 5	7.23
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)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one (CID 137021466) is (5Z)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one is CCc1ccc(/N=C2\NC(=O)/C(=C/c3cc(Br)c(OCc4ccccc4F)c(I)c3)S2)cc1.

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

The InChIKey is NMXBDCJTKVRXSH-XKZIYDEJSA-N. The full InChI is InChI=1S/C25H19BrFIN2O2S/c1-2-15-7-9-18(10-8-15)29-25-30-24(31)22(33-25)13-16-11-19(26)23(21(28)12-16)32-14-17-5-3-4-6-20(17)27/h3-13H,2,14H2,1H3,(H,29,30,31)/b22-13-.

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

(5Z)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 637.31 g/mol, XLogP of 7.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137021466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).