(2S,4S)-2-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid

C19H20ClNO4S — CID 1088908

IUPAC(2S,4S)-2-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCOc1cc([C@H]2N[C@@H](C(=O)O)CS2)ccc1OCc1ccccc1Cl
InChIInChI=1S/C19H20ClNO4S/c1-2-24-17-9-12(18-21-15(11-26-18)19(22)23)7-8-16(17)25-10-13-5-3-4-6-14(13)20/h3-9,15,18,21H,2,10-11H2,1H3,(H,22,23)/t15-,18+/m1/s1
InChIKeyCSMLGTQGZUZHCO-QAPCUYQASA-N
MW393.89 g/mol
LogP4.11
Rot. Bonds7

About (2S,4S)-2-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid

(2S,4S)-2-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 1088908) has the molecular formula C19H20ClNO4S and a molecular weight of 393.89 g/mol. Its IUPAC name is (2S,4S)-2-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-2-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID1088908
Molecular FormulaC19H20ClNO4S
Molecular Weight393.89 g/mol
Exact Mass393.08
IUPAC Name(2S,4S)-2-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCOc1cc([C@H]2N[C@@H](C(=O)O)CS2)ccc1OCc1ccccc1Cl
InChIInChI=1S/C19H20ClNO4S/c1-2-24-17-9-12(18-21-15(11-26-18)19(22)23)7-8-16(17)25-10-13-5-3-4-6-14(13)20/h3-9,15,18,21H,2,10-11H2,1H3,(H,22,23)/t15-,18+/m1/s1
InChIKeyCSMLGTQGZUZHCO-QAPCUYQASA-N
XLogP4.11
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.89
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R)-2-(3,4-diethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 703230
(2S,4R)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 1273842
(2R,4R)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 1044863
(2S,4R)-2-[4-(carboxymethoxy)-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 40651093
2-[3-[(2-chlorophenyl)methoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 22332023
(2R,4S)-2-[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 40651099
(2R,4S)-2-(4-benzoyloxy-3-ethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 7280010
(2R,4R)-2-(4-benzoyloxy-3-ethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 7280005
(2S,4R)-2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 1044854
(2R,4R)-2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 1044855
2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 4037304
2-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 19616029

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2S,4S)-2-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid (CID 1088908) is (2S,4S)-2-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2S,4S)-2-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2S,4S)-2-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid is CCOc1cc([C@H]2N[C@@H](C(=O)O)CS2)ccc1OCc1ccccc1Cl.
What is the InChIKey of (2S,4S)-2-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is CSMLGTQGZUZHCO-QAPCUYQASA-N. The full InChI is InChI=1S/C19H20ClNO4S/c1-2-24-17-9-12(18-21-15(11-26-18)19(22)23)7-8-16(17)25-10-13-5-3-4-6-14(13)20/h3-9,15,18,21H,2,10-11H2,1H3,(H,22,23)/t15-,18+/m1/s1.
What are the key properties of (2S,4S)-2-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid?
(2S,4S)-2-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 393.89 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 1088908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).