N-[(5Z)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide

C25H18BrFN2O4S — CID 137124589

About N-[(5Z)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide

N-[(5Z)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide (PubChem CID 137124589) has the molecular formula C25H18BrFN2O4S and a molecular weight of 541.40 g/mol. Its IUPAC name is N-[(5Z)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide.

Molecular Properties

• Compound Name: N-[(5Z)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
• PubChem CID: 137124589
• Molecular Formula: C25H18BrFN2O4S
• Molecular Weight: 541.40 g/mol
• Exact Mass: 540.02
• IUPAC Name: N-[(5Z)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
• SMILES: COc1cc(/C=C2\S/C(=N/C(=O)c3ccccc3)NC2=O)cc(Br)c1OCc1ccccc1F
• InChI: InChI=1S/C25H18BrFN2O4S/c1-32-20-12-15(11-18(26)22(20)33-14-17-9-5-6-10-19(17)27)13-21-24(31)29-25(34-21)28-23(30)16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,28,29,30,31)/b21-13-
• InChIKey: GNBZTFLVYVDYBR-BKUYFWCQSA-N
• XLogP: 5.58
• TPSA: 76.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.40
LogP ≤ 5	5.58
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 N-[(5Z)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide?

The IUPAC name of N-[(5Z)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide (CID 137124589) is N-[(5Z)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide.

What is the SMILES notation for N-[(5Z)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide?

The canonical SMILES for N-[(5Z)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide is COc1cc(/C=C2\S/C(=N/C(=O)c3ccccc3)NC2=O)cc(Br)c1OCc1ccccc1F.

What is the InChIKey of N-[(5Z)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide?

The InChIKey is GNBZTFLVYVDYBR-BKUYFWCQSA-N. The full InChI is InChI=1S/C25H18BrFN2O4S/c1-32-20-12-15(11-18(26)22(20)33-14-17-9-5-6-10-19(17)27)13-21-24(31)29-25(34-21)28-23(30)16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,28,29,30,31)/b21-13-.

What are the key properties of N-[(5Z)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide?

N-[(5Z)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide has a molecular weight of 541.40 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5Z)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide is sourced from PubChem (CID 137124589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).