N-[2-[(2R)-2-formyl-1,3-thiazolidin-3-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate

C11H17N2O3S2- — CID 59927166

IUPACN-[2-[(2R)-2-formyl-1,3-thiazolidin-3-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
SMILESCC(C)(C)O/C([O-])=N/CC(=S)N1CCS[C@@H]1C=O
InChIInChI=1S/C11H18N2O3S2/c1-11(2,3)16-10(15)12-6-8(17)13-4-5-18-9(13)7-14/h7,9H,4-6H2,1-3H3,(H,12,15)/p-1/t9-/m1/s1
InChIKeyMRZOUMUMCGPRKI-SECBINFHSA-M
MW289.40 g/mol
LogP0.42
Rot. Bonds3

About N-[2-[(2R)-2-formyl-1,3-thiazolidin-3-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate

N-[2-[(2R)-2-formyl-1,3-thiazolidin-3-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate (PubChem CID 59927166) has the molecular formula C11H17N2O3S2- and a molecular weight of 289.40 g/mol. Its IUPAC name is N-[2-[(2R)-2-formyl-1,3-thiazolidin-3-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate.

Molecular Properties

Compound NameN-[2-[(2R)-2-formyl-1,3-thiazolidin-3-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
PubChem CID59927166
Molecular FormulaC11H17N2O3S2-
Molecular Weight289.40 g/mol
Exact Mass289.07
IUPAC NameN-[2-[(2R)-2-formyl-1,3-thiazolidin-3-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
SMILESCC(C)(C)O/C([O-])=N/CC(=S)N1CCS[C@@H]1C=O
InChIInChI=1S/C11H18N2O3S2/c1-11(2,3)16-10(15)12-6-8(17)13-4-5-18-9(13)7-14/h7,9H,4-6H2,1-3H3,(H,12,15)/p-1/t9-/m1/s1
InChIKeyMRZOUMUMCGPRKI-SECBINFHSA-M
XLogP0.42
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', '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
N-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
CID 59926913
1-[(2-methylpropan-2-yl)oxy]-N-[2-sulfanylidene-2-[(2S)-2-(sulfanylmethyl)pyrrolidin-1-yl]ethyl]methanimidate
CID 59927204
tert-butyl N-[2-[(2S)-2-formyl-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamate
CID 59927086
N-[2-[4,4-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidin-3-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
CID 20623431
(2R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]-1,3-thiazolidine-2-carboxylic acid
CID 59926974
N-[2-[(4R)-4-carboxy-1,3-thiazolidin-3-yl]-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
CID 59927158
tert-butyl 2-formyloxy-1,3-thiazolidine-3-carboxylate
CID 175387039
N-[2-(4-carboxy-2,2-dimethyl-1,3-thiazolidin-3-yl)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
CID 20623462
tert-butyl (2S)-2-acetyl-1,3-thiazolidine-3-carboxylate
CID 118137125
1-[(2-methylpropan-2-yl)oxy]-N-(oxiran-2-ylmethyl)methanimidate
CID 59351911
2-O-tert-butyl 3-O-ethyl 1,3-thiazolidine-2,3-dicarboxylate
CID 142739823

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R)-2-formyl-1,3-thiazolidin-3-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate?
The IUPAC name of N-[2-[(2R)-2-formyl-1,3-thiazolidin-3-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate (CID 59927166) is N-[2-[(2R)-2-formyl-1,3-thiazolidin-3-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate.
What is the SMILES notation for N-[2-[(2R)-2-formyl-1,3-thiazolidin-3-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate?
The canonical SMILES for N-[2-[(2R)-2-formyl-1,3-thiazolidin-3-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate is CC(C)(C)O/C([O-])=N/CC(=S)N1CCS[C@@H]1C=O.
What is the InChIKey of N-[2-[(2R)-2-formyl-1,3-thiazolidin-3-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate?
The InChIKey is MRZOUMUMCGPRKI-SECBINFHSA-M. The full InChI is InChI=1S/C11H18N2O3S2/c1-11(2,3)16-10(15)12-6-8(17)13-4-5-18-9(13)7-14/h7,9H,4-6H2,1-3H3,(H,12,15)/p-1/t9-/m1/s1.
What are the key properties of N-[2-[(2R)-2-formyl-1,3-thiazolidin-3-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate?
N-[2-[(2R)-2-formyl-1,3-thiazolidin-3-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate has a molecular weight of 289.40 g/mol, XLogP of 0.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R)-2-formyl-1,3-thiazolidin-3-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate is sourced from PubChem (CID 59927166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).