1-(4-chlorophenyl)-N-(3,4,4-trimethyl-2-sulfanylidene-1,3-thiazolidin-5-yl)methanimine oxide

C13H15ClN2OS2 — CID 5289896

IUPAC1-(4-chlorophenyl)-N-(3,4,4-trimethyl-2-sulfanylidene-1,3-thiazolidin-5-yl)methanimine oxide
SMILESCN1C(=S)SC(/[N+]([O-])=C/c2ccc(Cl)cc2)C1(C)C
InChIInChI=1S/C13H15ClN2OS2/c1-13(2)11(19-12(18)15(13)3)16(17)8-9-4-6-10(14)7-5-9/h4-8,11H,1-3H3/b16-8-
InChIKeyFOHOZHAJQRYSFG-PXNMLYILSA-N
MW314.86 g/mol
LogP3.34
Rot. Bonds2

About 1-(4-chlorophenyl)-N-(3,4,4-trimethyl-2-sulfanylidene-1,3-thiazolidin-5-yl)methanimine oxide

1-(4-chlorophenyl)-N-(3,4,4-trimethyl-2-sulfanylidene-1,3-thiazolidin-5-yl)methanimine oxide (PubChem CID 5289896) has the molecular formula C13H15ClN2OS2 and a molecular weight of 314.86 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-(3,4,4-trimethyl-2-sulfanylidene-1,3-thiazolidin-5-yl)methanimine oxide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-(3,4,4-trimethyl-2-sulfanylidene-1,3-thiazolidin-5-yl)methanimine oxide
PubChem CID5289896
Molecular FormulaC13H15ClN2OS2
Molecular Weight314.86 g/mol
Exact Mass314.03
IUPAC Name1-(4-chlorophenyl)-N-(3,4,4-trimethyl-2-sulfanylidene-1,3-thiazolidin-5-yl)methanimine oxide
SMILESCN1C(=S)SC(/[N+]([O-])=C/c2ccc(Cl)cc2)C1(C)C
InChIInChI=1S/C13H15ClN2OS2/c1-13(2)11(19-12(18)15(13)3)16(17)8-9-4-6-10(14)7-5-9/h4-8,11H,1-3H3/b16-8-
InChIKeyFOHOZHAJQRYSFG-PXNMLYILSA-N
XLogP3.34
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.86
LogP ≤ 53.34
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-(4-chlorophenyl)-N-(3,4,4-trimethyl-2-sulfanylidene-1,3-thiazolidin-5-yl)methanimine oxide?
The IUPAC name of 1-(4-chlorophenyl)-N-(3,4,4-trimethyl-2-sulfanylidene-1,3-thiazolidin-5-yl)methanimine oxide (CID 5289896) is 1-(4-chlorophenyl)-N-(3,4,4-trimethyl-2-sulfanylidene-1,3-thiazolidin-5-yl)methanimine oxide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-(3,4,4-trimethyl-2-sulfanylidene-1,3-thiazolidin-5-yl)methanimine oxide?
The canonical SMILES for 1-(4-chlorophenyl)-N-(3,4,4-trimethyl-2-sulfanylidene-1,3-thiazolidin-5-yl)methanimine oxide is CN1C(=S)SC(/[N+]([O-])=C/c2ccc(Cl)cc2)C1(C)C.
What is the InChIKey of 1-(4-chlorophenyl)-N-(3,4,4-trimethyl-2-sulfanylidene-1,3-thiazolidin-5-yl)methanimine oxide?
The InChIKey is FOHOZHAJQRYSFG-PXNMLYILSA-N. The full InChI is InChI=1S/C13H15ClN2OS2/c1-13(2)11(19-12(18)15(13)3)16(17)8-9-4-6-10(14)7-5-9/h4-8,11H,1-3H3/b16-8-.
What are the key properties of 1-(4-chlorophenyl)-N-(3,4,4-trimethyl-2-sulfanylidene-1,3-thiazolidin-5-yl)methanimine oxide?
1-(4-chlorophenyl)-N-(3,4,4-trimethyl-2-sulfanylidene-1,3-thiazolidin-5-yl)methanimine oxide has a molecular weight of 314.86 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-(3,4,4-trimethyl-2-sulfanylidene-1,3-thiazolidin-5-yl)methanimine oxide is sourced from PubChem (CID 5289896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).