(2S,4S)-2-(6-methyl-1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxylic acid

C12H13NO4S — CID 1227022

IUPAC(2S,4S)-2-(6-methyl-1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxylic acid
SMILESCc1cc2c(cc1[C@H]1N[C@@H](C(=O)O)CS1)OCO2
InChIInChI=1S/C12H13NO4S/c1-6-2-9-10(17-5-16-9)3-7(6)11-13-8(4-18-11)12(14)15/h2-3,8,11,13H,4-5H2,1H3,(H,14,15)/t8-,11+/m1/s1
InChIKeyDTYKGROQIPFLND-KCJUWKMLSA-N
MW267.31 g/mol
LogP1.51
Rot. Bonds2

About (2S,4S)-2-(6-methyl-1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxylic acid

(2S,4S)-2-(6-methyl-1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 1227022) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is (2S,4S)-2-(6-methyl-1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-2-(6-methyl-1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID1227022
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name(2S,4S)-2-(6-methyl-1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxylic acid
SMILESCc1cc2c(cc1[C@H]1N[C@@H](C(=O)O)CS1)OCO2
InChIInChI=1S/C12H13NO4S/c1-6-2-9-10(17-5-16-9)3-7(6)11-13-8(4-18-11)12(14)15/h2-3,8,11,13H,4-5H2,1H3,(H,14,15)/t8-,11+/m1/s1
InChIKeyDTYKGROQIPFLND-KCJUWKMLSA-N
XLogP1.51
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-(6-methyl-1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2S,4S)-2-(6-methyl-1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxylic acid (CID 1227022) is (2S,4S)-2-(6-methyl-1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2S,4S)-2-(6-methyl-1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2S,4S)-2-(6-methyl-1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxylic acid is Cc1cc2c(cc1[C@H]1N[C@@H](C(=O)O)CS1)OCO2.
What is the InChIKey of (2S,4S)-2-(6-methyl-1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is DTYKGROQIPFLND-KCJUWKMLSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-6-2-9-10(17-5-16-9)3-7(6)11-13-8(4-18-11)12(14)15/h2-3,8,11,13H,4-5H2,1H3,(H,14,15)/t8-,11+/m1/s1.
What are the key properties of (2S,4S)-2-(6-methyl-1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxylic acid?
(2S,4S)-2-(6-methyl-1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 267.31 g/mol, XLogP of 1.51, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-(6-methyl-1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 1227022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).