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

C8H11NO4S — CID 43378323

IUPACmethyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoate
SMILESCOC(=O)CCCN1C(=O)CSC1=O
InChIInChI=1S/C8H11NO4S/c1-13-7(11)3-2-4-9-6(10)5-14-8(9)12/h2-5H2,1H3
InChIKeyUNFBIKKFSQOXSW-UHFFFAOYSA-N
MW217.25 g/mol
LogP0.63
Rot. Bonds4

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

methyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoate (PubChem CID 43378323) has the molecular formula C8H11NO4S and a molecular weight of 217.25 g/mol. Its IUPAC name is methyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoate
PubChem CID43378323
Molecular FormulaC8H11NO4S
Molecular Weight217.25 g/mol
Exact Mass217.04
IUPAC Namemethyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoate
SMILESCOC(=O)CCCN1C(=O)CSC1=O
InChIInChI=1S/C8H11NO4S/c1-13-7(11)3-2-4-9-6(10)5-14-8(9)12/h2-5H2,1H3
InChIKeyUNFBIKKFSQOXSW-UHFFFAOYSA-N
XLogP0.63
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(9-bromononyl)-1,3-thiazolidine-2,4-dione
CID 105343066
(2,3,4,5,6-pentafluorophenyl) 6-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-6-oxohexanoate
CID 139516995
methyl 4-[3-(4-methoxy-4-oxobutyl)-2,4,5-trioxoimidazolidin-1-yl]butanoate
CID 21312566
methyl 4-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)butanoate
CID 84616153
methyl 4-(7-formyl-3-oxo-1,4-benzothiazin-4-yl)butanoate
CID 84616109
5-(2,4-dioxo-1,3-thiazolidin-3-yl)-N-(2-iodoethyl)pentanamide
CID 139517059
N'-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)propyl]-N-methylpropanediamide
CID 166506283
3-(6-chlorohexyl)-1,3-thiazolidine-2,4-dione
CID 62228177
3-(3-chloropropyl)-1,3-thiazolidine-2,4-dione
CID 16790896
3-chloro-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide
CID 43470811
3-(2,4-dioxo-1,3-thiazolidin-3-yl)-N-(2-methoxyphenyl)propanamide
CID 4728896
3-(2-fluoroethyl)-1,3-thiazolidine-2,4-dione
CID 126990912

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoate?
The IUPAC name of methyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoate (CID 43378323) is methyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoate.
What is the SMILES notation for methyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoate?
The canonical SMILES for methyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoate is COC(=O)CCCN1C(=O)CSC1=O.
What is the InChIKey of methyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoate?
The InChIKey is UNFBIKKFSQOXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4S/c1-13-7(11)3-2-4-9-6(10)5-14-8(9)12/h2-5H2,1H3.
What are the key properties of methyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoate?
methyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoate has a molecular weight of 217.25 g/mol, XLogP of 0.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoate is sourced from PubChem (CID 43378323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).