(4S)-2,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid

C7H13NO2S — CID 2725071

IUPAC(4S)-2,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1N[C@@H](C(=O)O)C(C)(C)S1
InChIInChI=1S/C7H13NO2S/c1-4-8-5(6(9)10)7(2,3)11-4/h4-5,8H,1-3H3,(H,9,10)/t4?,5-/m0/s1
InChIKeyMQQSPQRNCBFBSG-AKGZTFGVSA-N
MW175.25 g/mol
LogP0.90
Rot. Bonds1

About (4S)-2,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid

(4S)-2,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 2725071) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is (4S)-2,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-2,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID2725071
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Name(4S)-2,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1N[C@@H](C(=O)O)C(C)(C)S1
InChIInChI=1S/C7H13NO2S/c1-4-8-5(6(9)10)7(2,3)11-4/h4-5,8H,1-3H3,(H,9,10)/t4?,5-/m0/s1
InChIKeyMQQSPQRNCBFBSG-AKGZTFGVSA-N
XLogP0.90
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-2,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4S)-2,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid (CID 2725071) is (4S)-2,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4S)-2,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4S)-2,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid is CC1N[C@@H](C(=O)O)C(C)(C)S1.
What is the InChIKey of (4S)-2,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is MQQSPQRNCBFBSG-AKGZTFGVSA-N. The full InChI is InChI=1S/C7H13NO2S/c1-4-8-5(6(9)10)7(2,3)11-4/h4-5,8H,1-3H3,(H,9,10)/t4?,5-/m0/s1.
What are the key properties of (4S)-2,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid?
(4S)-2,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 175.25 g/mol, XLogP of 0.90, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 2725071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).