(2S,4R)-2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazolidine-4-carboxylic acid

C16H22N2O4S — CID 840170

IUPAC(2S,4R)-2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1ccc([C@H]2N[C@H](C(=O)O)CS2)cc1CN1CCOCC1
InChIInChI=1S/C16H22N2O4S/c1-21-14-3-2-11(15-17-13(10-23-15)16(19)20)8-12(14)9-18-4-6-22-7-5-18/h2-3,8,13,15,17H,4-7,9-10H2,1H3,(H,19,20)/t13-,15-/m0/s1
InChIKeyNEDLGKFYBOEPHI-ZFWWWQNUSA-N
MW338.43 g/mol
LogP1.32
Rot. Bonds5

About (2S,4R)-2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazolidine-4-carboxylic acid

(2S,4R)-2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 840170) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is (2S,4R)-2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID840170
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name(2S,4R)-2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1ccc([C@H]2N[C@H](C(=O)O)CS2)cc1CN1CCOCC1
InChIInChI=1S/C16H22N2O4S/c1-21-14-3-2-11(15-17-13(10-23-15)16(19)20)8-12(14)9-18-4-6-22-7-5-18/h2-3,8,13,15,17H,4-7,9-10H2,1H3,(H,19,20)/t13-,15-/m0/s1
InChIKeyNEDLGKFYBOEPHI-ZFWWWQNUSA-N
XLogP1.32
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 6610558
(2R,4S)-2-(3-hydroxy-4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 854335
(2S,4R)-2-[4-methoxy-3-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 40838896
(2S,4S)-2-(4-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 721363
2-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 19577907
2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-2-oxoacetic acid
CID 117447646
(2S,4R)-2-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 51857496
4-[[5-(1,5-diazabicyclo[3.2.1]octan-8-yl)-2-methoxyphenyl]methyl]morpholine
CID 1084319
(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
ethyl (4S)-4-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1085505
(2S,4S)-2-[4-(carboxymethoxy)-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 40651095

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2S,4R)-2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazolidine-4-carboxylic acid (CID 840170) is (2S,4R)-2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2S,4R)-2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazolidine-4-carboxylic acid is COc1ccc([C@H]2N[C@H](C(=O)O)CS2)cc1CN1CCOCC1.
What is the InChIKey of (2S,4R)-2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is NEDLGKFYBOEPHI-ZFWWWQNUSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-21-14-3-2-11(15-17-13(10-23-15)16(19)20)8-12(14)9-18-4-6-22-7-5-18/h2-3,8,13,15,17H,4-7,9-10H2,1H3,(H,19,20)/t13-,15-/m0/s1.
What are the key properties of (2S,4R)-2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazolidine-4-carboxylic acid?
(2S,4R)-2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 338.43 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 840170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).