4-(2,4-dioxo-1,3-thiazolidin-3-yl)butyl acetate

C9H13NO4S — CID 50986324

IUPAC4-(2,4-dioxo-1,3-thiazolidin-3-yl)butyl acetate
SMILESCC(=O)OCCCCN1C(=O)CSC1=O
InChIInChI=1S/C9H13NO4S/c1-7(11)14-5-3-2-4-10-8(12)6-15-9(10)13/h2-6H2,1H3
InChIKeyQJYQNXLXCKTRBT-UHFFFAOYSA-N
MW231.27 g/mol
LogP1.03
Rot. Bonds5

About 4-(2,4-dioxo-1,3-thiazolidin-3-yl)butyl acetate

4-(2,4-dioxo-1,3-thiazolidin-3-yl)butyl acetate (PubChem CID 50986324) has the molecular formula C9H13NO4S and a molecular weight of 231.27 g/mol. Its IUPAC name is 4-(2,4-dioxo-1,3-thiazolidin-3-yl)butyl acetate.

Molecular Properties

Compound Name4-(2,4-dioxo-1,3-thiazolidin-3-yl)butyl acetate
PubChem CID50986324
Molecular FormulaC9H13NO4S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Name4-(2,4-dioxo-1,3-thiazolidin-3-yl)butyl acetate
SMILESCC(=O)OCCCCN1C(=O)CSC1=O
InChIInChI=1S/C9H13NO4S/c1-7(11)14-5-3-2-4-10-8(12)6-15-9(10)13/h2-6H2,1H3
InChIKeyQJYQNXLXCKTRBT-UHFFFAOYSA-N
XLogP1.03
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dioxo-1,3-thiazolidin-3-yl)butyl acetate?
The IUPAC name of 4-(2,4-dioxo-1,3-thiazolidin-3-yl)butyl acetate (CID 50986324) is 4-(2,4-dioxo-1,3-thiazolidin-3-yl)butyl acetate.
What is the SMILES notation for 4-(2,4-dioxo-1,3-thiazolidin-3-yl)butyl acetate?
The canonical SMILES for 4-(2,4-dioxo-1,3-thiazolidin-3-yl)butyl acetate is CC(=O)OCCCCN1C(=O)CSC1=O.
What is the InChIKey of 4-(2,4-dioxo-1,3-thiazolidin-3-yl)butyl acetate?
The InChIKey is QJYQNXLXCKTRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4S/c1-7(11)14-5-3-2-4-10-8(12)6-15-9(10)13/h2-6H2,1H3.
What are the key properties of 4-(2,4-dioxo-1,3-thiazolidin-3-yl)butyl acetate?
4-(2,4-dioxo-1,3-thiazolidin-3-yl)butyl acetate has a molecular weight of 231.27 g/mol, XLogP of 1.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dioxo-1,3-thiazolidin-3-yl)butyl acetate is sourced from PubChem (CID 50986324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).