(2S,4S)-2-(2-methoxyphenyl)-5,5-dimethyl-3-propanoyl-1,3-thiazolidine-4-carboxylic acid

C16H21NO4S — CID 14617887

IUPAC(2S,4S)-2-(2-methoxyphenyl)-5,5-dimethyl-3-propanoyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC(=O)N1[C@@H](C(=O)O)C(C)(C)S[C@H]1c1ccccc1OC
InChIInChI=1S/C16H21NO4S/c1-5-12(18)17-13(15(19)20)16(2,3)22-14(17)10-8-6-7-9-11(10)21-4/h6-9,13-14H,5H2,1-4H3,(H,19,20)/t13-,14-/m0/s1
InChIKeyPDJANXQCUOUGSP-KBPBESRZSA-N
MW323.41 g/mol
LogP2.91
Rot. Bonds4

About (2S,4S)-2-(2-methoxyphenyl)-5,5-dimethyl-3-propanoyl-1,3-thiazolidine-4-carboxylic acid

(2S,4S)-2-(2-methoxyphenyl)-5,5-dimethyl-3-propanoyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 14617887) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is (2S,4S)-2-(2-methoxyphenyl)-5,5-dimethyl-3-propanoyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-2-(2-methoxyphenyl)-5,5-dimethyl-3-propanoyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID14617887
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name(2S,4S)-2-(2-methoxyphenyl)-5,5-dimethyl-3-propanoyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC(=O)N1[C@@H](C(=O)O)C(C)(C)S[C@H]1c1ccccc1OC
InChIInChI=1S/C16H21NO4S/c1-5-12(18)17-13(15(19)20)16(2,3)22-14(17)10-8-6-7-9-11(10)21-4/h6-9,13-14H,5H2,1-4H3,(H,19,20)/t13-,14-/m0/s1
InChIKeyPDJANXQCUOUGSP-KBPBESRZSA-N
XLogP2.91
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-(2-methoxyphenyl)-5,5-dimethyl-3-propanoyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2S,4S)-2-(2-methoxyphenyl)-5,5-dimethyl-3-propanoyl-1,3-thiazolidine-4-carboxylic acid (CID 14617887) is (2S,4S)-2-(2-methoxyphenyl)-5,5-dimethyl-3-propanoyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2S,4S)-2-(2-methoxyphenyl)-5,5-dimethyl-3-propanoyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2S,4S)-2-(2-methoxyphenyl)-5,5-dimethyl-3-propanoyl-1,3-thiazolidine-4-carboxylic acid is CCC(=O)N1[C@@H](C(=O)O)C(C)(C)S[C@H]1c1ccccc1OC.
What is the InChIKey of (2S,4S)-2-(2-methoxyphenyl)-5,5-dimethyl-3-propanoyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is PDJANXQCUOUGSP-KBPBESRZSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-5-12(18)17-13(15(19)20)16(2,3)22-14(17)10-8-6-7-9-11(10)21-4/h6-9,13-14H,5H2,1-4H3,(H,19,20)/t13-,14-/m0/s1.
What are the key properties of (2S,4S)-2-(2-methoxyphenyl)-5,5-dimethyl-3-propanoyl-1,3-thiazolidine-4-carboxylic acid?
(2S,4S)-2-(2-methoxyphenyl)-5,5-dimethyl-3-propanoyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 323.41 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-(2-methoxyphenyl)-5,5-dimethyl-3-propanoyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 14617887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).