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

C13H15FN2OS2 — CID 913269

IUPAC1-(2-fluorophenyl)-N-[(5R)-3,4,4-trimethyl-2-sulfanylidene-1,3-thiazolidin-5-yl]methanimine oxide
SMILESCN1C(=S)S[C@@H]([N+]([O-])=Cc2ccccc2F)C1(C)C
InChIInChI=1S/C13H15FN2OS2/c1-13(2)11(19-12(18)15(13)3)16(17)8-9-6-4-5-7-10(9)14/h4-8,11H,1-3H3/t11-/m1/s1
InChIKeyQAJDDXKAIBVJCF-LLVKDONJSA-N
MW298.41 g/mol
LogP2.82
Rot. Bonds2

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

1-(2-fluorophenyl)-N-[(5R)-3,4,4-trimethyl-2-sulfanylidene-1,3-thiazolidin-5-yl]methanimine oxide (PubChem CID 913269) has the molecular formula C13H15FN2OS2 and a molecular weight of 298.41 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-N-[(5R)-3,4,4-trimethyl-2-sulfanylidene-1,3-thiazolidin-5-yl]methanimine oxide.

Molecular Properties

Compound Name1-(2-fluorophenyl)-N-[(5R)-3,4,4-trimethyl-2-sulfanylidene-1,3-thiazolidin-5-yl]methanimine oxide
PubChem CID913269
Molecular FormulaC13H15FN2OS2
Molecular Weight298.41 g/mol
Exact Mass298.06
IUPAC Name1-(2-fluorophenyl)-N-[(5R)-3,4,4-trimethyl-2-sulfanylidene-1,3-thiazolidin-5-yl]methanimine oxide
SMILESCN1C(=S)S[C@@H]([N+]([O-])=Cc2ccccc2F)C1(C)C
InChIInChI=1S/C13H15FN2OS2/c1-13(2)11(19-12(18)15(13)3)16(17)8-9-6-4-5-7-10(9)14/h4-8,11H,1-3H3/t11-/m1/s1
InChIKeyQAJDDXKAIBVJCF-LLVKDONJSA-N
XLogP2.82
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.82
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-fluorophenyl)-N-[(5R)-3,4,4-trimethyl-2-sulfanylidene-1,3-thiazolidin-5-yl]methanimine oxide?
The IUPAC name of 1-(2-fluorophenyl)-N-[(5R)-3,4,4-trimethyl-2-sulfanylidene-1,3-thiazolidin-5-yl]methanimine oxide (CID 913269) is 1-(2-fluorophenyl)-N-[(5R)-3,4,4-trimethyl-2-sulfanylidene-1,3-thiazolidin-5-yl]methanimine oxide.
What is the SMILES notation for 1-(2-fluorophenyl)-N-[(5R)-3,4,4-trimethyl-2-sulfanylidene-1,3-thiazolidin-5-yl]methanimine oxide?
The canonical SMILES for 1-(2-fluorophenyl)-N-[(5R)-3,4,4-trimethyl-2-sulfanylidene-1,3-thiazolidin-5-yl]methanimine oxide is CN1C(=S)S[C@@H]([N+]([O-])=Cc2ccccc2F)C1(C)C.
What is the InChIKey of 1-(2-fluorophenyl)-N-[(5R)-3,4,4-trimethyl-2-sulfanylidene-1,3-thiazolidin-5-yl]methanimine oxide?
The InChIKey is QAJDDXKAIBVJCF-LLVKDONJSA-N. The full InChI is InChI=1S/C13H15FN2OS2/c1-13(2)11(19-12(18)15(13)3)16(17)8-9-6-4-5-7-10(9)14/h4-8,11H,1-3H3/t11-/m1/s1.
What are the key properties of 1-(2-fluorophenyl)-N-[(5R)-3,4,4-trimethyl-2-sulfanylidene-1,3-thiazolidin-5-yl]methanimine oxide?
1-(2-fluorophenyl)-N-[(5R)-3,4,4-trimethyl-2-sulfanylidene-1,3-thiazolidin-5-yl]methanimine oxide has a molecular weight of 298.41 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-N-[(5R)-3,4,4-trimethyl-2-sulfanylidene-1,3-thiazolidin-5-yl]methanimine oxide is sourced from PubChem (CID 913269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).