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

C19H20ClNO4S — CID 1044863

IUPAC(2R,4R)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCOc1cc([C@@H]2N[C@H](C(=O)O)CS2)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C19H20ClNO4S/c1-2-24-17-9-13(18-21-15(11-26-18)19(22)23)5-8-16(17)25-10-12-3-6-14(20)7-4-12/h3-9,15,18,21H,2,10-11H2,1H3,(H,22,23)/t15-,18+/m0/s1
InChIKeyAGWQKXRHGLSDEX-MAUKXSAKSA-N
MW393.89 g/mol
LogP4.11
Rot. Bonds7

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

(2R,4R)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 1044863) has the molecular formula C19H20ClNO4S and a molecular weight of 393.89 g/mol. Its IUPAC name is (2R,4R)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID1044863
Molecular FormulaC19H20ClNO4S
Molecular Weight393.89 g/mol
Exact Mass393.08
IUPAC Name(2R,4R)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCOc1cc([C@@H]2N[C@H](C(=O)O)CS2)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C19H20ClNO4S/c1-2-24-17-9-13(18-21-15(11-26-18)19(22)23)5-8-16(17)25-10-12-3-6-14(20)7-4-12/h3-9,15,18,21H,2,10-11H2,1H3,(H,22,23)/t15-,18+/m0/s1
InChIKeyAGWQKXRHGLSDEX-MAUKXSAKSA-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
2-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 17026692
(2S,4S)-2-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 1088908
(2S,4S)-2-[4-(carboxymethoxy)-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 40651095
(2S,4R)-2-[4-(carboxymethoxy)-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 40651093
(2S,4R)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 1273842
(2R,4S)-2-[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 40651099
2-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 3155743
2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 4037304
(2S,4R)-2-(5-chloro-2-ethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 817643
(2R,4R)-2-(5-chloro-2-ethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 817644
(2R,4S)-2-(4-benzoyloxy-3-ethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 7280010

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2R,4R)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid (CID 1044863) is (2R,4R)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2R,4R)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2R,4R)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid is CCOc1cc([C@@H]2N[C@H](C(=O)O)CS2)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of (2R,4R)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is AGWQKXRHGLSDEX-MAUKXSAKSA-N. The full InChI is InChI=1S/C19H20ClNO4S/c1-2-24-17-9-13(18-21-15(11-26-18)19(22)23)5-8-16(17)25-10-12-3-6-14(20)7-4-12/h3-9,15,18,21H,2,10-11H2,1H3,(H,22,23)/t15-,18+/m0/s1.
What are the key properties of (2R,4R)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid?
(2R,4R)-2-[4-[(4-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 (2R,4R)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 1044863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).