5-(1,3-benzodioxol-5-ylmethyl)-1,3-thiazolidine-2,4-dione

C11H9NO4S — CID 584644

IUPAC5-(1,3-benzodioxol-5-ylmethyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc3c(c2)OCO3)S1
InChIInChI=1S/C11H9NO4S/c13-10-9(17-11(14)12-10)4-6-1-2-7-8(3-6)16-5-15-7/h1-3,9H,4-5H2,(H,12,13,14)
InChIKeyHHRIXENBUDKGCX-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.31
Rot. Bonds2

About 5-(1,3-benzodioxol-5-ylmethyl)-1,3-thiazolidine-2,4-dione

5-(1,3-benzodioxol-5-ylmethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 584644) has the molecular formula C11H9NO4S and a molecular weight of 251.26 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethyl)-1,3-thiazolidine-2,4-dione
PubChem CID584644
Molecular FormulaC11H9NO4S
Molecular Weight251.26 g/mol
Exact Mass251.03
IUPAC Name5-(1,3-benzodioxol-5-ylmethyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc3c(c2)OCO3)S1
InChIInChI=1S/C11H9NO4S/c13-10-9(17-11(14)12-10)4-6-1-2-7-8(3-6)16-5-15-7/h1-3,9H,4-5H2,(H,12,13,14)
InChIKeyHHRIXENBUDKGCX-UHFFFAOYSA-N
XLogP1.31
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1,3-thiazolidine-2,4-dione
CID 6558130
5-(1,3-benzodioxol-5-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3741392
3-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-2,5-dione
CID 82159047
5-[(2,2-diethyl-3,4-dihydrochromen-6-yl)methyl]-1,3-thiazolidine-2,4-dione
CID 14891559
5-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 11403417
sodium;5-[(2,2-dimethyl-3-phenyl-3,4-dihydrochromen-6-yl)methyl]-1,3-thiazolidine-2,4-dione;hydride
CID 173387212
5-[[4-(2,3,6,7-tetrahydrocyclobuta[g][1,4]benzodioxin-6-ylmethoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 10548829
5-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 12830996
2-(1,3-benzodioxol-5-ylmethyl)indene-1,3-dione
CID 171384168
4-(1,3-benzodioxol-5-ylmethyl)piperidine
CID 17039498
5-[[4-(3,3-dimethylbutyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 54157642
1,3-benzodioxol-5-ylmethyl-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylidene]azanium
CID 6955998

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-1,3-thiazolidine-2,4-dione (CID 584644) is 5-(1,3-benzodioxol-5-ylmethyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethyl)-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(Cc2ccc3c(c2)OCO3)S1.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is HHRIXENBUDKGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4S/c13-10-9(17-11(14)12-10)4-6-1-2-7-8(3-6)16-5-15-7/h1-3,9H,4-5H2,(H,12,13,14).
What are the key properties of 5-(1,3-benzodioxol-5-ylmethyl)-1,3-thiazolidine-2,4-dione?
5-(1,3-benzodioxol-5-ylmethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 251.26 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 584644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).