5-(1,3-benzodioxol-5-ylmethylidene)-3-[(dibutylamino)methyl]-1,3-thiazolidine-2,4-dione

C20H26N2O4S — CID 4645064

IUPAC5-(1,3-benzodioxol-5-ylmethylidene)-3-[(dibutylamino)methyl]-1,3-thiazolidine-2,4-dione
SMILESCCCCN(CCCC)CN1C(=O)SC(=Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C20H26N2O4S/c1-3-5-9-21(10-6-4-2)13-22-19(23)18(27-20(22)24)12-15-7-8-16-17(11-15)26-14-25-16/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3
InChIKeyQWZBFPZYZXJMPU-UHFFFAOYSA-N
MW390.51 g/mol
LogP4.31
Rot. Bonds9

About 5-(1,3-benzodioxol-5-ylmethylidene)-3-[(dibutylamino)methyl]-1,3-thiazolidine-2,4-dione

5-(1,3-benzodioxol-5-ylmethylidene)-3-[(dibutylamino)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 4645064) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethylidene)-3-[(dibutylamino)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethylidene)-3-[(dibutylamino)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID4645064
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Name5-(1,3-benzodioxol-5-ylmethylidene)-3-[(dibutylamino)methyl]-1,3-thiazolidine-2,4-dione
SMILESCCCCN(CCCC)CN1C(=O)SC(=Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C20H26N2O4S/c1-3-5-9-21(10-6-4-2)13-22-19(23)18(27-20(22)24)12-15-7-8-16-17(11-15)26-14-25-16/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3
InChIKeyQWZBFPZYZXJMPU-UHFFFAOYSA-N
XLogP4.31
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(1,3-benzodioxol-5-ylmethylidene)-3-ethyl-1,3-thiazolidine-2,4-dione
CID 2202203
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pentanamide
CID 8839891
(5E)-3-[(dibutylamino)methyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6088855
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-methoxy-N-methylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 5285515
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2,5-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 56691826
(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
5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2,4-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 4240398
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylbutanamide
CID 42936595
(5Z)-3-(anilinomethyl)-5-(1,3-benzodioxol-5-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 5374584
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 6504919
5-(1,3-benzodioxol-5-ylmethylidene)-3-[(5-chloro-2,4-dimethoxyanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 4684949

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethylidene)-3-[(dibutylamino)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethylidene)-3-[(dibutylamino)methyl]-1,3-thiazolidine-2,4-dione (CID 4645064) is 5-(1,3-benzodioxol-5-ylmethylidene)-3-[(dibutylamino)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethylidene)-3-[(dibutylamino)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethylidene)-3-[(dibutylamino)methyl]-1,3-thiazolidine-2,4-dione is CCCCN(CCCC)CN1C(=O)SC(=Cc2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethylidene)-3-[(dibutylamino)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is QWZBFPZYZXJMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-3-5-9-21(10-6-4-2)13-22-19(23)18(27-20(22)24)12-15-7-8-16-17(11-15)26-14-25-16/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3.
What are the key properties of 5-(1,3-benzodioxol-5-ylmethylidene)-3-[(dibutylamino)methyl]-1,3-thiazolidine-2,4-dione?
5-(1,3-benzodioxol-5-ylmethylidene)-3-[(dibutylamino)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 390.51 g/mol, XLogP of 4.31, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethylidene)-3-[(dibutylamino)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 4645064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).