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

C12H11NO4S — CID 6558130

IUPAC(5R)-5-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1,3-thiazolidine-2,4-dione
SMILESCN1C(=O)S[C@H](Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C12H11NO4S/c1-13-11(14)10(18-12(13)15)5-7-2-3-8-9(4-7)17-6-16-8/h2-4,10H,5-6H2,1H3/t10-/m1/s1
InChIKeyOWLGSLNXPAPVIC-SNVBAGLBSA-N
MW265.29 g/mol
LogP1.65
Rot. Bonds2

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

(5R)-5-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1,3-thiazolidine-2,4-dione (PubChem CID 6558130) has the molecular formula C12H11NO4S and a molecular weight of 265.29 g/mol. Its IUPAC name is (5R)-5-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1,3-thiazolidine-2,4-dione
PubChem CID6558130
Molecular FormulaC12H11NO4S
Molecular Weight265.29 g/mol
Exact Mass265.04
IUPAC Name(5R)-5-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1,3-thiazolidine-2,4-dione
SMILESCN1C(=O)S[C@H](Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C12H11NO4S/c1-13-11(14)10(18-12(13)15)5-7-2-3-8-9(4-7)17-6-16-8/h2-4,10H,5-6H2,1H3/t10-/m1/s1
InChIKeyOWLGSLNXPAPVIC-SNVBAGLBSA-N
XLogP1.65
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 51.65
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

5-(1,3-benzodioxol-5-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 584644
5-[1-(1,3-benzodioxol-5-ylmethyl)indol-4-yl]-3-methyl-1,3-thiazolidine-2,4-dione
CID 151324771
5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 172654120
3-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 172654118
2-(1,3-benzodioxol-5-ylmethyl)indene-1,3-dione
CID 171384168
(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(trimethylstannylmethyl)oxolan-2-one
CID 10927404
1,4-bis[2-(1,3-benzodioxol-5-yl)ethyl]piperazine
CID 137450994
(3R,4R)-3-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(1,3-benzodioxol-5-ylmethyl)oxolan-2-one
CID 163061306
(5R)-5-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126152945
6-(1,3-benzodioxol-5-ylmethylsulfonyl)-4-methyl-1,4-benzoxazin-3-one
CID 158142505
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-methylpyrrolidine-2,5-dione
CID 793963
5-pent-2-ynyl-1,3-benzodioxole
CID 175908044

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5R)-5-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1,3-thiazolidine-2,4-dione (CID 6558130) is (5R)-5-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5R)-5-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1,3-thiazolidine-2,4-dione is CN1C(=O)S[C@H](Cc2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of (5R)-5-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1,3-thiazolidine-2,4-dione?
The InChIKey is OWLGSLNXPAPVIC-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H11NO4S/c1-13-11(14)10(18-12(13)15)5-7-2-3-8-9(4-7)17-6-16-8/h2-4,10H,5-6H2,1H3/t10-/m1/s1.
What are the key properties of (5R)-5-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1,3-thiazolidine-2,4-dione?
(5R)-5-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1,3-thiazolidine-2,4-dione has a molecular weight of 265.29 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 6558130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).