N-(4-bromophenyl)-2-[4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

C24H16BrFN2O3S2 — CID 126260709

About N-(4-bromophenyl)-2-[4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

N-(4-bromophenyl)-2-[4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126260709) has the molecular formula C24H16BrFN2O3S2 and a molecular weight of 543.44 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-2-[4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126260709
• Molecular Formula: C24H16BrFN2O3S2
• Molecular Weight: 543.44 g/mol
• Exact Mass: 541.98
• IUPAC Name: N-(4-bromophenyl)-2-[4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• SMILES: O=C(COc1ccc(/C=C2\SC(=S)N(c3ccc(F)cc3)C2=O)cc1)Nc1ccc(Br)cc1
• InChI: InChI=1S/C24H16BrFN2O3S2/c25-16-3-7-18(8-4-16)27-22(29)14-31-20-11-1-15(2-12-20)13-21-23(30)28(24(32)33-21)19-9-5-17(26)6-10-19/h1-13H,14H2,(H,27,29)/b21-13-
• InChIKey: ZMUMTTBJVVAGKC-BKUYFWCQSA-N
• XLogP: 6.01
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.44
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(4-bromophenyl)-2-[4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 126260709) is N-(4-bromophenyl)-2-[4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

What is the SMILES notation for N-(4-bromophenyl)-2-[4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The canonical SMILES for N-(4-bromophenyl)-2-[4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is O=C(COc1ccc(/C=C2\SC(=S)N(c3ccc(F)cc3)C2=O)cc1)Nc1ccc(Br)cc1.

What is the InChIKey of N-(4-bromophenyl)-2-[4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The InChIKey is ZMUMTTBJVVAGKC-BKUYFWCQSA-N. The full InChI is InChI=1S/C24H16BrFN2O3S2/c25-16-3-7-18(8-4-16)27-22(29)14-31-20-11-1-15(2-12-20)13-21-23(30)28(24(32)33-21)19-9-5-17(26)6-10-19/h1-13H,14H2,(H,27,29)/b21-13-.

What are the key properties of N-(4-bromophenyl)-2-[4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

N-(4-bromophenyl)-2-[4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 543.44 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-2-[4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126260709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).