methyl 2-imino-4-oxo-1,3-thiazolidine-5-carboxylate

C5H6N2O3S — CID 142727549

IUPACmethyl 2-imino-4-oxo-1,3-thiazolidine-5-carboxylate
SMILES[H]/N=C1/NC(=O)C(C(=O)OC)S1
InChIInChI=1S/C5H6N2O3S/c1-10-4(9)2-3(8)7-5(6)11-2/h2H,1H3,(H2,6,7,8)
InChIKeyUTDQLXYGPZBVDG-UHFFFAOYSA-N
MW174.18 g/mol
LogP-0.67
Rot. Bonds1

About methyl 2-imino-4-oxo-1,3-thiazolidine-5-carboxylate

methyl 2-imino-4-oxo-1,3-thiazolidine-5-carboxylate (PubChem CID 142727549) has the molecular formula C5H6N2O3S and a molecular weight of 174.18 g/mol. Its IUPAC name is methyl 2-imino-4-oxo-1,3-thiazolidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-imino-4-oxo-1,3-thiazolidine-5-carboxylate
PubChem CID142727549
Molecular FormulaC5H6N2O3S
Molecular Weight174.18 g/mol
Exact Mass174.01
IUPAC Namemethyl 2-imino-4-oxo-1,3-thiazolidine-5-carboxylate
SMILES[H]/N=C1/NC(=O)C(C(=O)OC)S1
InChIInChI=1S/C5H6N2O3S/c1-10-4(9)2-3(8)7-5(6)11-2/h2H,1H3,(H2,6,7,8)
InChIKeyUTDQLXYGPZBVDG-UHFFFAOYSA-N
XLogP-0.67
TPSA79.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.18
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-imino-4-oxo-1,3-thiazolidine-5-carboxylate?
The IUPAC name of methyl 2-imino-4-oxo-1,3-thiazolidine-5-carboxylate (CID 142727549) is methyl 2-imino-4-oxo-1,3-thiazolidine-5-carboxylate.
What is the SMILES notation for methyl 2-imino-4-oxo-1,3-thiazolidine-5-carboxylate?
The canonical SMILES for methyl 2-imino-4-oxo-1,3-thiazolidine-5-carboxylate is [H]/N=C1/NC(=O)C(C(=O)OC)S1.
What is the InChIKey of methyl 2-imino-4-oxo-1,3-thiazolidine-5-carboxylate?
The InChIKey is UTDQLXYGPZBVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O3S/c1-10-4(9)2-3(8)7-5(6)11-2/h2H,1H3,(H2,6,7,8).
What are the key properties of methyl 2-imino-4-oxo-1,3-thiazolidine-5-carboxylate?
methyl 2-imino-4-oxo-1,3-thiazolidine-5-carboxylate has a molecular weight of 174.18 g/mol, XLogP of -0.67, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-imino-4-oxo-1,3-thiazolidine-5-carboxylate is sourced from PubChem (CID 142727549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).