2-[[2,6-dichloro-4-[[(5S)-3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]methyl]phenoxy]methyl]benzonitrile

C25H17Cl2FN2O2S2 — CID 126146842

About 2-[[2,6-dichloro-4-[[(5S)-3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]methyl]phenoxy]methyl]benzonitrile

2-[[2,6-dichloro-4-[[(5S)-3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]methyl]phenoxy]methyl]benzonitrile (PubChem CID 126146842) has the molecular formula C25H17Cl2FN2O2S2 and a molecular weight of 531.46 g/mol. Its IUPAC name is 2-[[2,6-dichloro-4-[[(5S)-3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[2,6-dichloro-4-[[(5S)-3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]methyl]phenoxy]methyl]benzonitrile
• PubChem CID: 126146842
• Molecular Formula: C25H17Cl2FN2O2S2
• Molecular Weight: 531.46 g/mol
• Exact Mass: 530.01
• IUPAC Name: 2-[[2,6-dichloro-4-[[(5S)-3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]methyl]phenoxy]methyl]benzonitrile
• SMILES: N#Cc1ccccc1COc1c(Cl)cc(C[C@@H]2SC(=S)N(Cc3ccc(F)cc3)C2=O)cc1Cl
• InChI: InChI=1S/C25H17Cl2FN2O2S2/c26-20-9-16(10-21(27)23(20)32-14-18-4-2-1-3-17(18)12-29)11-22-24(31)30(25(33)34-22)13-15-5-7-19(28)8-6-15/h1-10,22H,11,13-14H2/t22-/m0/s1
• InChIKey: IXTWDBJSJSTFBQ-QFIPXVFZSA-N
• XLogP: 6.55
• TPSA: 53.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.46
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-dichloro-4-[[(5S)-3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]methyl]phenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[2,6-dichloro-4-[[(5S)-3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]methyl]phenoxy]methyl]benzonitrile (CID 126146842) is 2-[[2,6-dichloro-4-[[(5S)-3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]methyl]phenoxy]methyl]benzonitrile.

What is the SMILES notation for 2-[[2,6-dichloro-4-[[(5S)-3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]methyl]phenoxy]methyl]benzonitrile?

The canonical SMILES for 2-[[2,6-dichloro-4-[[(5S)-3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]methyl]phenoxy]methyl]benzonitrile is N#Cc1ccccc1COc1c(Cl)cc(C[C@@H]2SC(=S)N(Cc3ccc(F)cc3)C2=O)cc1Cl.

What is the InChIKey of 2-[[2,6-dichloro-4-[[(5S)-3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]methyl]phenoxy]methyl]benzonitrile?

The InChIKey is IXTWDBJSJSTFBQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H17Cl2FN2O2S2/c26-20-9-16(10-21(27)23(20)32-14-18-4-2-1-3-17(18)12-29)11-22-24(31)30(25(33)34-22)13-15-5-7-19(28)8-6-15/h1-10,22H,11,13-14H2/t22-/m0/s1.

What are the key properties of 2-[[2,6-dichloro-4-[[(5S)-3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]methyl]phenoxy]methyl]benzonitrile?

2-[[2,6-dichloro-4-[[(5S)-3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]methyl]phenoxy]methyl]benzonitrile has a molecular weight of 531.46 g/mol, XLogP of 6.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,6-dichloro-4-[[(5S)-3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 126146842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).