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

C13H21N2O5S- — CID 20623462

IUPACN-[2-(4-carboxy-2,2-dimethyl-1,3-thiazolidin-3-yl)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
SMILESCC(C)(C)O/C([O-])=N/CC(=O)N1C(C(=O)O)CSC1(C)C
InChIInChI=1S/C13H22N2O5S/c1-12(2,3)20-11(19)14-6-9(16)15-8(10(17)18)7-21-13(15,4)5/h8H,6-7H2,1-5H3,(H,14,19)(H,17,18)/p-1
InChIKeyYSNNIVFFZPHHNJ-UHFFFAOYSA-M
MW317.39 g/mol
LogP0.28
Rot. Bonds3

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

N-[2-(4-carboxy-2,2-dimethyl-1,3-thiazolidin-3-yl)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate (PubChem CID 20623462) has the molecular formula C13H21N2O5S- and a molecular weight of 317.39 g/mol. Its IUPAC name is N-[2-(4-carboxy-2,2-dimethyl-1,3-thiazolidin-3-yl)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate.

Molecular Properties

Compound NameN-[2-(4-carboxy-2,2-dimethyl-1,3-thiazolidin-3-yl)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
PubChem CID20623462
Molecular FormulaC13H21N2O5S-
Molecular Weight317.39 g/mol
Exact Mass317.12
IUPAC NameN-[2-(4-carboxy-2,2-dimethyl-1,3-thiazolidin-3-yl)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
SMILESCC(C)(C)O/C([O-])=N/CC(=O)N1C(C(=O)O)CSC1(C)C
InChIInChI=1S/C13H22N2O5S/c1-12(2,3)20-11(19)14-6-9(16)15-8(10(17)18)7-21-13(15,4)5/h8H,6-7H2,1-5H3,(H,14,19)(H,17,18)/p-1
InChIKeyYSNNIVFFZPHHNJ-UHFFFAOYSA-M
XLogP0.28
TPSA102.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 50.28
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'}

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Related Compounds

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
(4R)-3-(3-acetylsulfanylpropanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 12890003
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-[4,4-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidin-3-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
CID 20623431
(4R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 75409988
N-[2-[(2R)-2-formyl-1,3-thiazolidin-3-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
CID 59927166
5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[3.4]octane-6-carboxylic acid
CID 146082478
2,3-diacetyl-2-methyl-1,3-thiazolidine-4-carboxylic acid;formaldehyde
CID 161175138
(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 688405
1-[(2-methylpropan-2-yl)oxy]-N-(oxiran-2-ylmethyl)methanimidate
CID 59351911
(3S)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 69045674

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-carboxy-2,2-dimethyl-1,3-thiazolidin-3-yl)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate?
The IUPAC name of N-[2-(4-carboxy-2,2-dimethyl-1,3-thiazolidin-3-yl)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate (CID 20623462) is N-[2-(4-carboxy-2,2-dimethyl-1,3-thiazolidin-3-yl)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate.
What is the SMILES notation for N-[2-(4-carboxy-2,2-dimethyl-1,3-thiazolidin-3-yl)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate?
The canonical SMILES for N-[2-(4-carboxy-2,2-dimethyl-1,3-thiazolidin-3-yl)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate is CC(C)(C)O/C([O-])=N/CC(=O)N1C(C(=O)O)CSC1(C)C.
What is the InChIKey of N-[2-(4-carboxy-2,2-dimethyl-1,3-thiazolidin-3-yl)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate?
The InChIKey is YSNNIVFFZPHHNJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H22N2O5S/c1-12(2,3)20-11(19)14-6-9(16)15-8(10(17)18)7-21-13(15,4)5/h8H,6-7H2,1-5H3,(H,14,19)(H,17,18)/p-1.
What are the key properties of N-[2-(4-carboxy-2,2-dimethyl-1,3-thiazolidin-3-yl)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate?
N-[2-(4-carboxy-2,2-dimethyl-1,3-thiazolidin-3-yl)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate has a molecular weight of 317.39 g/mol, XLogP of 0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-carboxy-2,2-dimethyl-1,3-thiazolidin-3-yl)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate is sourced from PubChem (CID 20623462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).