(2S,4S)-2-(3-methoxy-4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid

C12H15NO3S — CID 689537

IUPAC(2S,4S)-2-(3-methoxy-4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1cc([C@H]2N[C@@H](C(=O)O)CS2)ccc1C
InChIInChI=1S/C12H15NO3S/c1-7-3-4-8(5-10(7)16-2)11-13-9(6-17-11)12(14)15/h3-5,9,11,13H,6H2,1-2H3,(H,14,15)/t9-,11+/m1/s1
InChIKeyRXSIBZAVUUUYET-KOLCDFICSA-N
MW253.32 g/mol
LogP1.79
Rot. Bonds3

About (2S,4S)-2-(3-methoxy-4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid

(2S,4S)-2-(3-methoxy-4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 689537) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is (2S,4S)-2-(3-methoxy-4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-2-(3-methoxy-4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID689537
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name(2S,4S)-2-(3-methoxy-4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1cc([C@H]2N[C@@H](C(=O)O)CS2)ccc1C
InChIInChI=1S/C12H15NO3S/c1-7-3-4-8(5-10(7)16-2)11-13-9(6-17-11)12(14)15/h3-5,9,11,13H,6H2,1-2H3,(H,14,15)/t9-,11+/m1/s1
InChIKeyRXSIBZAVUUUYET-KOLCDFICSA-N
XLogP1.79
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 6610558
(2S,4S)-2-(4-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 721363
(2R,4S)-2-(3-hydroxy-4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 854335
(2S,4S)-2-(3-hydroxy-4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 854334
(4R)-2-[3-(difluoromethoxy)-4-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 61147260
(2S,4S)-2-(4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 728198
2-(2,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 2827730
2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 4037304
(2R,4S)-2-[4-[(2R,4S)-4-carboxy-1,3-thiazolidin-2-yl]phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 694997
2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 19576217
(2S,4R)-2-(3,4-diethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 703230
2-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 3155743

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-(3-methoxy-4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2S,4S)-2-(3-methoxy-4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid (CID 689537) is (2S,4S)-2-(3-methoxy-4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2S,4S)-2-(3-methoxy-4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2S,4S)-2-(3-methoxy-4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid is COc1cc([C@H]2N[C@@H](C(=O)O)CS2)ccc1C.
What is the InChIKey of (2S,4S)-2-(3-methoxy-4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is RXSIBZAVUUUYET-KOLCDFICSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-7-3-4-8(5-10(7)16-2)11-13-9(6-17-11)12(14)15/h3-5,9,11,13H,6H2,1-2H3,(H,14,15)/t9-,11+/m1/s1.
What are the key properties of (2S,4S)-2-(3-methoxy-4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid?
(2S,4S)-2-(3-methoxy-4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 253.32 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-(3-methoxy-4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 689537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).