(5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C22H19BrFNO3S2 — CID 126098622

About (5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126098622) has the molecular formula C22H19BrFNO3S2 and a molecular weight of 508.43 g/mol. Its IUPAC name is (5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126098622
• Molecular Formula: C22H19BrFNO3S2
• Molecular Weight: 508.43 g/mol
• Exact Mass: 507.00
• IUPAC Name: (5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2cc(Br)ccc2OCc2cccc(F)c2)SC(=S)N1C[C@@H]1CCCO1
• InChI: InChI=1S/C22H19BrFNO3S2/c23-16-6-7-19(28-13-14-3-1-4-17(24)9-14)15(10-16)11-20-21(26)25(22(29)30-20)12-18-5-2-8-27-18/h1,3-4,6-7,9-11,18H,2,5,8,12-13H2/b20-11-/t18-/m0/s1
• InChIKey: UUTDFTOEAIPFNN-ISRVBRPNSA-N
• XLogP: 5.55
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.43
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
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 (5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126098622) is (5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2cc(Br)ccc2OCc2cccc(F)c2)SC(=S)N1C[C@@H]1CCCO1.

What is the InChIKey of (5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is UUTDFTOEAIPFNN-ISRVBRPNSA-N. The full InChI is InChI=1S/C22H19BrFNO3S2/c23-16-6-7-19(28-13-14-3-1-4-17(24)9-14)15(10-16)11-20-21(26)25(22(29)30-20)12-18-5-2-8-27-18/h1,3-4,6-7,9-11,18H,2,5,8,12-13H2/b20-11-/t18-/m0/s1.

What are the key properties of (5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 508.43 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126098622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).