2-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid

C21H25NO5S — CID 17026692

IUPAC2-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCOc1ccc(COc2ccc(C3NC(C(=O)O)CS3)cc2)cc1OCC
InChIInChI=1S/C21H25NO5S/c1-3-25-18-10-5-14(11-19(18)26-4-2)12-27-16-8-6-15(7-9-16)20-22-17(13-28-20)21(23)24/h5-11,17,20,22H,3-4,12-13H2,1-2H3,(H,23,24)
InChIKeyPROCNAZBPOOCPM-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.85
Rot. Bonds9

About 2-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid

2-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 17026692) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is 2-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID17026692
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name2-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCOc1ccc(COc2ccc(C3NC(C(=O)O)CS3)cc2)cc1OCC
InChIInChI=1S/C21H25NO5S/c1-3-25-18-10-5-14(11-19(18)26-4-2)12-27-16-8-6-15(7-9-16)20-22-17(13-28-20)21(23)24/h5-11,17,20,22H,3-4,12-13H2,1-2H3,(H,23,24)
InChIKeyPROCNAZBPOOCPM-UHFFFAOYSA-N
XLogP3.85
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4R)-2-(3,4-diethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 703230
(2R,4R)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 1044863
(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
2-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 19577907
(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,4S)-2-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 1088908
2-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 3155743
2-[3-ethoxy-4-(thiophene-2-carbonyloxy)phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 3753643
(2S,4R)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 1273842

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid (CID 17026692) is 2-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid is CCOc1ccc(COc2ccc(C3NC(C(=O)O)CS3)cc2)cc1OCC.
What is the InChIKey of 2-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is PROCNAZBPOOCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-3-25-18-10-5-14(11-19(18)26-4-2)12-27-16-8-6-15(7-9-16)20-22-17(13-28-20)21(23)24/h5-11,17,20,22H,3-4,12-13H2,1-2H3,(H,23,24).
What are the key properties of 2-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid?
2-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 403.50 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 17026692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).