2-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)acetate

C8H8NO4S- — CID 5046223

IUPAC2-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)acetate
SMILESCCCN1C(=O)SC(=CC(=O)[O-])C1=O
InChIInChI=1S/C8H9NO4S/c1-2-3-9-7(12)5(4-6(10)11)14-8(9)13/h4H,2-3H2,1H3,(H,10,11)/p-1
InChIKeyAVKQRVWJCAALFZ-UHFFFAOYSA-M
MW214.22 g/mol
LogP-0.27
Rot. Bonds3

About 2-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)acetate

2-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)acetate (PubChem CID 5046223) has the molecular formula C8H8NO4S- and a molecular weight of 214.22 g/mol. Its IUPAC name is 2-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)acetate.

Molecular Properties

Compound Name2-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)acetate
PubChem CID5046223
Molecular FormulaC8H8NO4S-
Molecular Weight214.22 g/mol
Exact Mass214.02
IUPAC Name2-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)acetate
SMILESCCCN1C(=O)SC(=CC(=O)[O-])C1=O
InChIInChI=1S/C8H9NO4S/c1-2-3-9-7(12)5(4-6(10)11)14-8(9)13/h4H,2-3H2,1H3,(H,10,11)/p-1
InChIKeyAVKQRVWJCAALFZ-UHFFFAOYSA-M
XLogP-0.27
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
CID 126218205
(5E)-5-[(2-hydroxy-3,5-diiodophenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126228919
(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 50853642
(5E)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126241697
(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
CID 126220422
4-[(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 4515630
(5E)-5-[(1-propan-2-ylpyrrol-3-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 50853730
(5E)-5-[(4-propan-2-yloxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126258601
3-[(5E)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 2385360
(5Z)-5-[(4-hydroxy-3-iodophenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
CID 126221589
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]pentanamide
CID 4824143
(5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
CID 126222550

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)acetate?
The IUPAC name of 2-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)acetate (CID 5046223) is 2-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)acetate.
What is the SMILES notation for 2-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)acetate?
The canonical SMILES for 2-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)acetate is CCCN1C(=O)SC(=CC(=O)[O-])C1=O.
What is the InChIKey of 2-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)acetate?
The InChIKey is AVKQRVWJCAALFZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9NO4S/c1-2-3-9-7(12)5(4-6(10)11)14-8(9)13/h4H,2-3H2,1H3,(H,10,11)/p-1.
What are the key properties of 2-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)acetate?
2-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)acetate has a molecular weight of 214.22 g/mol, XLogP of -0.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)acetate is sourced from PubChem (CID 5046223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).