1-(2-chloro-6-fluorophenyl)-N-[(4S)-3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]methanimine oxide

C13H14ClFN2OS2 — CID 695774

IUPAC1-(2-chloro-6-fluorophenyl)-N-[(4S)-3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]methanimine oxide
SMILESCN1C(=S)SC(C)(C)[C@@H]1/[N+]([O-])=C/c1c(F)cccc1Cl
InChIInChI=1S/C13H14ClFN2OS2/c1-13(2)11(16(3)12(19)20-13)17(18)7-8-9(14)5-4-6-10(8)15/h4-7,11H,1-3H3/b17-7-/t11-/m0/s1
InChIKeyYRYKSVAWKIVTBE-XAXWUXFESA-N
MW332.85 g/mol
LogP3.48
Rot. Bonds2

About 1-(2-chloro-6-fluorophenyl)-N-[(4S)-3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]methanimine oxide

1-(2-chloro-6-fluorophenyl)-N-[(4S)-3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]methanimine oxide (PubChem CID 695774) has the molecular formula C13H14ClFN2OS2 and a molecular weight of 332.85 g/mol. Its IUPAC name is 1-(2-chloro-6-fluorophenyl)-N-[(4S)-3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]methanimine oxide.

Molecular Properties

Compound Name1-(2-chloro-6-fluorophenyl)-N-[(4S)-3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]methanimine oxide
PubChem CID695774
Molecular FormulaC13H14ClFN2OS2
Molecular Weight332.85 g/mol
Exact Mass332.02
IUPAC Name1-(2-chloro-6-fluorophenyl)-N-[(4S)-3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]methanimine oxide
SMILESCN1C(=S)SC(C)(C)[C@@H]1/[N+]([O-])=C/c1c(F)cccc1Cl
InChIInChI=1S/C13H14ClFN2OS2/c1-13(2)11(16(3)12(19)20-13)17(18)7-8-9(14)5-4-6-10(8)15/h4-7,11H,1-3H3/b17-7-/t11-/m0/s1
InChIKeyYRYKSVAWKIVTBE-XAXWUXFESA-N
XLogP3.48
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.85
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-fluorophenyl)-N-[(4S)-3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]methanimine oxide?
The IUPAC name of 1-(2-chloro-6-fluorophenyl)-N-[(4S)-3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]methanimine oxide (CID 695774) is 1-(2-chloro-6-fluorophenyl)-N-[(4S)-3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]methanimine oxide.
What is the SMILES notation for 1-(2-chloro-6-fluorophenyl)-N-[(4S)-3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]methanimine oxide?
The canonical SMILES for 1-(2-chloro-6-fluorophenyl)-N-[(4S)-3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]methanimine oxide is CN1C(=S)SC(C)(C)[C@@H]1/[N+]([O-])=C/c1c(F)cccc1Cl.
What is the InChIKey of 1-(2-chloro-6-fluorophenyl)-N-[(4S)-3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]methanimine oxide?
The InChIKey is YRYKSVAWKIVTBE-XAXWUXFESA-N. The full InChI is InChI=1S/C13H14ClFN2OS2/c1-13(2)11(16(3)12(19)20-13)17(18)7-8-9(14)5-4-6-10(8)15/h4-7,11H,1-3H3/b17-7-/t11-/m0/s1.
What are the key properties of 1-(2-chloro-6-fluorophenyl)-N-[(4S)-3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]methanimine oxide?
1-(2-chloro-6-fluorophenyl)-N-[(4S)-3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]methanimine oxide has a molecular weight of 332.85 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-fluorophenyl)-N-[(4S)-3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]methanimine oxide is sourced from PubChem (CID 695774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).