N-[2-[4,4-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidin-3-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate

C13H23N2O2S3- — CID 20623431

IUPACN-[2-[4,4-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidin-3-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
SMILESCC(C)(C)O/C([O-])=N/CC(=S)N1C(CS)SCC1(C)C
InChIInChI=1S/C13H24N2O2S3/c1-12(2,3)17-11(16)14-6-9(19)15-10(7-18)20-8-13(15,4)5/h10,18H,6-8H2,1-5H3,(H,14,16)/p-1
InChIKeyVZFHYBWAJMWYIQ-UHFFFAOYSA-M
MW335.54 g/mol
LogP1.93
Rot. Bonds3

About N-[2-[4,4-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidin-3-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate

N-[2-[4,4-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidin-3-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate (PubChem CID 20623431) has the molecular formula C13H23N2O2S3- and a molecular weight of 335.54 g/mol. Its IUPAC name is N-[2-[4,4-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidin-3-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate.

Molecular Properties

Compound NameN-[2-[4,4-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidin-3-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
PubChem CID20623431
Molecular FormulaC13H23N2O2S3-
Molecular Weight335.54 g/mol
Exact Mass335.09
IUPAC NameN-[2-[4,4-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidin-3-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
SMILESCC(C)(C)O/C([O-])=N/CC(=S)N1C(CS)SCC1(C)C
InChIInChI=1S/C13H24N2O2S3/c1-12(2,3)17-11(16)14-6-9(19)15-10(7-18)20-8-13(15,4)5/h10,18H,6-8H2,1-5H3,(H,14,16)/p-1
InChIKeyVZFHYBWAJMWYIQ-UHFFFAOYSA-M
XLogP1.93
TPSA47.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.54
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(2S)-2-formyl-4,4-dimethyl-1,3-thiazolidin-3-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
CID 59926774
1-[(2-methylpropan-2-yl)oxy]-N-[2-sulfanylidene-2-[(2S)-2-(sulfanylmethyl)pyrrolidin-1-yl]ethyl]methanimidate
CID 59927204
N-[2-[(2R)-2-formyl-1,3-thiazolidin-3-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
CID 59927166
N-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
CID 59926913
N-[2-(4-carboxy-2,2-dimethyl-1,3-thiazolidin-3-yl)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
CID 20623462
N-[2-[(4R)-4-(hydroxymethyl)-2,2-dimethyl-1,3-thiazolidin-3-yl]-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
CID 59926719
N-[2-[(4R)-4-carboxy-1,3-thiazolidin-3-yl]-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
CID 59927158
tert-butyl N-[2-sulfanylidene-2-[2-(sulfanylmethyl)-2,5-dihydropyrrol-1-yl]ethyl]carbamate
CID 20623048
potassium 2-[(2-methylpropan-2-yl)oxy]-2-oxoacetate
CID 75527807
tert-butyl 1-ethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 171784366
cis-(1S,3S)-2,2-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 68592904
tert-butyl (4R)-4-[(Z)-hydroxyiminomethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 100921699

Frequently Asked Questions

What is the IUPAC name of N-[2-[4,4-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidin-3-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate?
The IUPAC name of N-[2-[4,4-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidin-3-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate (CID 20623431) is N-[2-[4,4-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidin-3-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate.
What is the SMILES notation for N-[2-[4,4-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidin-3-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate?
The canonical SMILES for N-[2-[4,4-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidin-3-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate is CC(C)(C)O/C([O-])=N/CC(=S)N1C(CS)SCC1(C)C.
What is the InChIKey of N-[2-[4,4-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidin-3-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate?
The InChIKey is VZFHYBWAJMWYIQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H24N2O2S3/c1-12(2,3)17-11(16)14-6-9(19)15-10(7-18)20-8-13(15,4)5/h10,18H,6-8H2,1-5H3,(H,14,16)/p-1.
What are the key properties of N-[2-[4,4-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidin-3-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate?
N-[2-[4,4-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidin-3-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate has a molecular weight of 335.54 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4,4-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidin-3-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate is sourced from PubChem (CID 20623431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).