methyl 2-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-(1-methylimidazol-4-yl)propanoate

C11H13N3O4S — CID 87278147

IUPACmethyl 2-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-(1-methylimidazol-4-yl)propanoate
SMILESCOC(=O)C(Cc1cn(C)cn1)N1C(=O)CSC1=O
InChIInChI=1S/C11H13N3O4S/c1-13-4-7(12-6-13)3-8(10(16)18-2)14-9(15)5-19-11(14)17/h4,6,8H,3,5H2,1-2H3
InChIKeyFOBMQJMLOBWQQG-UHFFFAOYSA-N
MW283.31 g/mol
LogP0.20
Rot. Bonds4

About methyl 2-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-(1-methylimidazol-4-yl)propanoate

methyl 2-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-(1-methylimidazol-4-yl)propanoate (PubChem CID 87278147) has the molecular formula C11H13N3O4S and a molecular weight of 283.31 g/mol. Its IUPAC name is methyl 2-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-(1-methylimidazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-(1-methylimidazol-4-yl)propanoate
PubChem CID87278147
Molecular FormulaC11H13N3O4S
Molecular Weight283.31 g/mol
Exact Mass283.06
IUPAC Namemethyl 2-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-(1-methylimidazol-4-yl)propanoate
SMILESCOC(=O)C(Cc1cn(C)cn1)N1C(=O)CSC1=O
InChIInChI=1S/C11H13N3O4S/c1-13-4-7(12-6-13)3-8(10(16)18-2)14-9(15)5-19-11(14)17/h4,6,8H,3,5H2,1-2H3
InChIKeyFOBMQJMLOBWQQG-UHFFFAOYSA-N
XLogP0.20
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-(1-methylimidazol-4-yl)propanoate?
The IUPAC name of methyl 2-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-(1-methylimidazol-4-yl)propanoate (CID 87278147) is methyl 2-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-(1-methylimidazol-4-yl)propanoate.
What is the SMILES notation for methyl 2-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-(1-methylimidazol-4-yl)propanoate?
The canonical SMILES for methyl 2-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-(1-methylimidazol-4-yl)propanoate is COC(=O)C(Cc1cn(C)cn1)N1C(=O)CSC1=O.
What is the InChIKey of methyl 2-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-(1-methylimidazol-4-yl)propanoate?
The InChIKey is FOBMQJMLOBWQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4S/c1-13-4-7(12-6-13)3-8(10(16)18-2)14-9(15)5-19-11(14)17/h4,6,8H,3,5H2,1-2H3.
What are the key properties of methyl 2-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-(1-methylimidazol-4-yl)propanoate?
methyl 2-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-(1-methylimidazol-4-yl)propanoate has a molecular weight of 283.31 g/mol, XLogP of 0.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-(1-methylimidazol-4-yl)propanoate is sourced from PubChem (CID 87278147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).