methyl 2-(3-but-3-enyl-2,4-dioxo-1,3-thiazolidin-5-yl)acetate

C10H13NO4S — CID 13448607

IUPACmethyl 2-(3-but-3-enyl-2,4-dioxo-1,3-thiazolidin-5-yl)acetate
SMILESC=CCCN1C(=O)SC(CC(=O)OC)C1=O
InChIInChI=1S/C10H13NO4S/c1-3-4-5-11-9(13)7(16-10(11)14)6-8(12)15-2/h3,7H,1,4-6H2,2H3
InChIKeyIXXNSQZJDRZTIH-UHFFFAOYSA-N
MW243.28 g/mol
LogP1.19
Rot. Bonds5

About methyl 2-(3-but-3-enyl-2,4-dioxo-1,3-thiazolidin-5-yl)acetate

methyl 2-(3-but-3-enyl-2,4-dioxo-1,3-thiazolidin-5-yl)acetate (PubChem CID 13448607) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is methyl 2-(3-but-3-enyl-2,4-dioxo-1,3-thiazolidin-5-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-but-3-enyl-2,4-dioxo-1,3-thiazolidin-5-yl)acetate
PubChem CID13448607
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Namemethyl 2-(3-but-3-enyl-2,4-dioxo-1,3-thiazolidin-5-yl)acetate
SMILESC=CCCN1C(=O)SC(CC(=O)OC)C1=O
InChIInChI=1S/C10H13NO4S/c1-3-4-5-11-9(13)7(16-10(11)14)6-8(12)15-2/h3,7H,1,4-6H2,2H3
InChIKeyIXXNSQZJDRZTIH-UHFFFAOYSA-N
XLogP1.19
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-but-3-enyl-2,4-dioxo-1,3-thiazolidin-5-yl)acetate?
The IUPAC name of methyl 2-(3-but-3-enyl-2,4-dioxo-1,3-thiazolidin-5-yl)acetate (CID 13448607) is methyl 2-(3-but-3-enyl-2,4-dioxo-1,3-thiazolidin-5-yl)acetate.
What is the SMILES notation for methyl 2-(3-but-3-enyl-2,4-dioxo-1,3-thiazolidin-5-yl)acetate?
The canonical SMILES for methyl 2-(3-but-3-enyl-2,4-dioxo-1,3-thiazolidin-5-yl)acetate is C=CCCN1C(=O)SC(CC(=O)OC)C1=O.
What is the InChIKey of methyl 2-(3-but-3-enyl-2,4-dioxo-1,3-thiazolidin-5-yl)acetate?
The InChIKey is IXXNSQZJDRZTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-3-4-5-11-9(13)7(16-10(11)14)6-8(12)15-2/h3,7H,1,4-6H2,2H3.
What are the key properties of methyl 2-(3-but-3-enyl-2,4-dioxo-1,3-thiazolidin-5-yl)acetate?
methyl 2-(3-but-3-enyl-2,4-dioxo-1,3-thiazolidin-5-yl)acetate has a molecular weight of 243.28 g/mol, XLogP of 1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-but-3-enyl-2,4-dioxo-1,3-thiazolidin-5-yl)acetate is sourced from PubChem (CID 13448607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).