3-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-2,2-dimethyl-3-oxopropanoic acid

C16H21NO5S — CID 3074757

IUPAC3-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-2,2-dimethyl-3-oxopropanoic acid
SMILESCOc1ccccc1OCC1SCCN1C(=O)C(C)(C)C(=O)O
InChIInChI=1S/C16H21NO5S/c1-16(2,15(19)20)14(18)17-8-9-23-13(17)10-22-12-7-5-4-6-11(12)21-3/h4-7,13H,8-10H2,1-3H3,(H,19,20)
InChIKeyZAXOTPWRDKTQQT-UHFFFAOYSA-N
MW339.41 g/mol
LogP2.09
Rot. Bonds6

About 3-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-2,2-dimethyl-3-oxopropanoic acid

3-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 3074757) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is 3-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-2,2-dimethyl-3-oxopropanoic acid
PubChem CID3074757
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Name3-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-2,2-dimethyl-3-oxopropanoic acid
SMILESCOc1ccccc1OCC1SCCN1C(=O)C(C)(C)C(=O)O
InChIInChI=1S/C16H21NO5S/c1-16(2,15(19)20)14(18)17-8-9-23-13(17)10-22-12-7-5-4-6-11(12)21-3/h4-7,13H,8-10H2,1-3H3,(H,19,20)
InChIKeyZAXOTPWRDKTQQT-UHFFFAOYSA-N
XLogP2.09
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-2,2-dimethyl-3-oxopropanoate
CID 3074756
1-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-2-sulfanylethanone
CID 10380016
1-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]butane-1,2-dione
CID 67937248
O-[2-[(2S)-2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-2-oxoethyl] ethanethioate
CID 54317297
methyl 2-[(2S)-2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-2-oxoethanesulfinate
CID 67898984
N-(cyclohexylmethyl)-3-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-3-oxopropanamide
CID 139643557
3-[4-hydroxy-3-methoxy-5-(morpholin-4-ylmethyl)phenyl]-1-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]prop-2-en-1-one;hydrochloride
CID 70393187
3-[4-hydroxy-3-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-1-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]prop-2-en-1-one;hydrochloride
CID 70382771
S-[2-oxo-2-[2-[(2-prop-2-ynoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]ethyl] ethanethioate
CID 57038327
ethyl 3-oxo-3-[(2S)-2-[(2-prop-2-enoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]propanoate
CID 67862358
ethyl 3-[2-[(2-methoxyphenoxy)methyl]-1-oxo-1,3-thiazolidin-3-yl]-2,2-dimethyl-3-oxopropanoate
CID 10362542
(2S)-N'-(4-benzhydrylpiperazin-1-yl)-2-[(2R)-2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]propanediamide
CID 67867497

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-2,2-dimethyl-3-oxopropanoic acid (CID 3074757) is 3-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-2,2-dimethyl-3-oxopropanoic acid is COc1ccccc1OCC1SCCN1C(=O)C(C)(C)C(=O)O.
What is the InChIKey of 3-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is ZAXOTPWRDKTQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-16(2,15(19)20)14(18)17-8-9-23-13(17)10-22-12-7-5-4-6-11(12)21-3/h4-7,13H,8-10H2,1-3H3,(H,19,20).
What are the key properties of 3-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-2,2-dimethyl-3-oxopropanoic acid?
3-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 339.41 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 3074757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).