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

C11H11NO4S — CID 686239

IUPAC(2S,4R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CS[C@@H](c2ccc3c(c2)OCO3)N1
InChIInChI=1S/C11H11NO4S/c13-11(14)7-4-17-10(12-7)6-1-2-8-9(3-6)16-5-15-8/h1-3,7,10,12H,4-5H2,(H,13,14)/t7-,10-/m0/s1
InChIKeyXFGXAJCIOOXIGL-XVKPBYJWSA-N
MW253.28 g/mol
LogP1.20
Rot. Bonds2

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

(2S,4R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 686239) has the molecular formula C11H11NO4S and a molecular weight of 253.28 g/mol. Its IUPAC name is (2S,4R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID686239
Molecular FormulaC11H11NO4S
Molecular Weight253.28 g/mol
Exact Mass253.04
IUPAC Name(2S,4R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CS[C@@H](c2ccc3c(c2)OCO3)N1
InChIInChI=1S/C11H11NO4S/c13-11(14)7-4-17-10(12-7)6-1-2-8-9(3-6)16-5-15-8/h1-3,7,10,12H,4-5H2,(H,13,14)/t7-,10-/m0/s1
InChIKeyXFGXAJCIOOXIGL-XVKPBYJWSA-N
XLogP1.20
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxylic acid
CID 12915760
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazolidine-4-carboxylic acid
CID 60868967
(2R,4R)-2-[4-(1,3-benzodioxole-5-carbonyloxy)phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 7280944
(2S,4S)-2-[4-(1,3-benzodioxole-5-carbonyloxy)phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 7280950
(2S,4S)-2-(6-methyl-1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxylic acid
CID 1227022
(4R)-2-(3-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 6708491
2-(3-chloro-4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 81145914
(2R,4R)-2-(3-bromophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 728224
(4S)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 107773712
(2S,4S)-2-(3-hydroxy-4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 854334
(2S,4S)-2-(4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 728198
(4R)-2-(4-ethylphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 61146631

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2S,4R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxylic acid (CID 686239) is (2S,4R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2S,4R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxylic acid is O=C(O)[C@@H]1CS[C@@H](c2ccc3c(c2)OCO3)N1.
What is the InChIKey of (2S,4R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is XFGXAJCIOOXIGL-XVKPBYJWSA-N. The full InChI is InChI=1S/C11H11NO4S/c13-11(14)7-4-17-10(12-7)6-1-2-8-9(3-6)16-5-15-8/h1-3,7,10,12H,4-5H2,(H,13,14)/t7-,10-/m0/s1.
What are the key properties of (2S,4R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxylic acid?
(2S,4R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 253.28 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 686239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).