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

C11H17N2O5S- — CID 20623032

IUPACN-[2-(2-carboxy-1,3-thiazolidin-3-yl)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
SMILESCC(C)(C)O/C([O-])=N/CC(=O)N1CCSC1C(=O)O
InChIInChI=1S/C11H18N2O5S/c1-11(2,3)18-10(17)12-6-7(14)13-4-5-19-8(13)9(15)16/h8H,4-6H2,1-3H3,(H,12,17)(H,15,16)/p-1
InChIKeyXIXPBRLOPAOSTF-UHFFFAOYSA-M
MW289.33 g/mol
LogP-0.50
Rot. Bonds3

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

N-[2-(2-carboxy-1,3-thiazolidin-3-yl)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate (PubChem CID 20623032) has the molecular formula C11H17N2O5S- and a molecular weight of 289.33 g/mol. Its IUPAC name is N-[2-(2-carboxy-1,3-thiazolidin-3-yl)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate.

Molecular Properties

Compound NameN-[2-(2-carboxy-1,3-thiazolidin-3-yl)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
PubChem CID20623032
Molecular FormulaC11H17N2O5S-
Molecular Weight289.33 g/mol
Exact Mass289.09
IUPAC NameN-[2-(2-carboxy-1,3-thiazolidin-3-yl)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
SMILESCC(C)(C)O/C([O-])=N/CC(=O)N1CCSC1C(=O)O
InChIInChI=1S/C11H18N2O5S/c1-11(2,3)18-10(17)12-6-7(14)13-4-5-19-8(13)9(15)16/h8H,4-6H2,1-3H3,(H,12,17)(H,15,16)/p-1
InChIKeyXIXPBRLOPAOSTF-UHFFFAOYSA-M
XLogP-0.50
TPSA102.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 5-0.50
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-carboxy-1,3-thiazolidin-3-yl)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate?
The IUPAC name of N-[2-(2-carboxy-1,3-thiazolidin-3-yl)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate (CID 20623032) is N-[2-(2-carboxy-1,3-thiazolidin-3-yl)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate.
What is the SMILES notation for N-[2-(2-carboxy-1,3-thiazolidin-3-yl)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate?
The canonical SMILES for N-[2-(2-carboxy-1,3-thiazolidin-3-yl)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate is CC(C)(C)O/C([O-])=N/CC(=O)N1CCSC1C(=O)O.
What is the InChIKey of N-[2-(2-carboxy-1,3-thiazolidin-3-yl)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate?
The InChIKey is XIXPBRLOPAOSTF-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H18N2O5S/c1-11(2,3)18-10(17)12-6-7(14)13-4-5-19-8(13)9(15)16/h8H,4-6H2,1-3H3,(H,12,17)(H,15,16)/p-1.
What are the key properties of N-[2-(2-carboxy-1,3-thiazolidin-3-yl)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate?
N-[2-(2-carboxy-1,3-thiazolidin-3-yl)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate has a molecular weight of 289.33 g/mol, XLogP of -0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-carboxy-1,3-thiazolidin-3-yl)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate is sourced from PubChem (CID 20623032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).