(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-ethyl-1,3-thiazolidine-2,4-dione

C13H11NO4S — CID 2202203

IUPAC(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-ethyl-1,3-thiazolidine-2,4-dione
SMILESCCN1C(=O)S/C(=C\c2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C13H11NO4S/c1-2-14-12(15)11(19-13(14)16)6-8-3-4-9-10(5-8)18-7-17-9/h3-6H,2,7H2,1H3/b11-6-
InChIKeySGOYDUOWSLKGSJ-WDZFZDKYSA-N
MW277.30 g/mol
LogP2.47
Rot. Bonds2

About (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-ethyl-1,3-thiazolidine-2,4-dione

(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-ethyl-1,3-thiazolidine-2,4-dione (PubChem CID 2202203) has the molecular formula C13H11NO4S and a molecular weight of 277.30 g/mol. Its IUPAC name is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-ethyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-ethyl-1,3-thiazolidine-2,4-dione
PubChem CID2202203
Molecular FormulaC13H11NO4S
Molecular Weight277.30 g/mol
Exact Mass277.04
IUPAC Name(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-ethyl-1,3-thiazolidine-2,4-dione
SMILESCCN1C(=O)S/C(=C\c2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C13H11NO4S/c1-2-14-12(15)11(19-13(14)16)6-8-3-4-9-10(5-8)18-7-17-9/h3-6H,2,7H2,1H3/b11-6-
InChIKeySGOYDUOWSLKGSJ-WDZFZDKYSA-N
XLogP2.47
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.47
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

5-(1,3-benzodioxol-5-ylmethylidene)-3-[(dibutylamino)methyl]-1,3-thiazolidine-2,4-dione
CID 4645064
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124668066
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(morpholin-4-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 6123244
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylbutanamide
CID 42936595
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 6504919
(5Z)-3-(anilinomethyl)-5-(1,3-benzodioxol-5-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 5374584
(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2063654
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2,5-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 56691826
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pentanamide
CID 8839891
5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-chloroanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 3649915
5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2,4-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 4240398
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-methoxy-N-methylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 5285515

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-ethyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-ethyl-1,3-thiazolidine-2,4-dione (CID 2202203) is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-ethyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-ethyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-ethyl-1,3-thiazolidine-2,4-dione is CCN1C(=O)S/C(=C\c2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-ethyl-1,3-thiazolidine-2,4-dione?
The InChIKey is SGOYDUOWSLKGSJ-WDZFZDKYSA-N. The full InChI is InChI=1S/C13H11NO4S/c1-2-14-12(15)11(19-13(14)16)6-8-3-4-9-10(5-8)18-7-17-9/h3-6H,2,7H2,1H3/b11-6-.
What are the key properties of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-ethyl-1,3-thiazolidine-2,4-dione?
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-ethyl-1,3-thiazolidine-2,4-dione has a molecular weight of 277.30 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-ethyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2202203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).