2-[3-(1-methoxy-1-oxo-3-phenylpropan-2-yl)-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C22H23NO6S — CID 22736546

IUPAC2-[3-(1-methoxy-1-oxo-3-phenylpropan-2-yl)-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCOC(=O)C(Cc1ccccc1)N1C(=O)C(CC(=O)O)SC1c1ccc(OC)cc1
InChIInChI=1S/C22H23NO6S/c1-28-16-10-8-15(9-11-16)21-23(20(26)18(30-21)13-19(24)25)17(22(27)29-2)12-14-6-4-3-5-7-14/h3-11,17-18,21H,12-13H2,1-2H3,(H,24,25)
InChIKeyMEZFVHLJVCXUNQ-UHFFFAOYSA-N
MW429.49 g/mol
LogP2.90
Rot. Bonds8

About 2-[3-(1-methoxy-1-oxo-3-phenylpropan-2-yl)-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[3-(1-methoxy-1-oxo-3-phenylpropan-2-yl)-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 22736546) has the molecular formula C22H23NO6S and a molecular weight of 429.49 g/mol. Its IUPAC name is 2-[3-(1-methoxy-1-oxo-3-phenylpropan-2-yl)-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(1-methoxy-1-oxo-3-phenylpropan-2-yl)-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID22736546
Molecular FormulaC22H23NO6S
Molecular Weight429.49 g/mol
Exact Mass429.12
IUPAC Name2-[3-(1-methoxy-1-oxo-3-phenylpropan-2-yl)-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCOC(=O)C(Cc1ccccc1)N1C(=O)C(CC(=O)O)SC1c1ccc(OC)cc1
InChIInChI=1S/C22H23NO6S/c1-28-16-10-8-15(9-11-16)21-23(20(26)18(30-21)13-19(24)25)17(22(27)29-2)12-14-6-4-3-5-7-14/h3-11,17-18,21H,12-13H2,1-2H3,(H,24,25)
InChIKeyMEZFVHLJVCXUNQ-UHFFFAOYSA-N
XLogP2.90
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(3-amino-2-oxo-4-phenylazetidin-1-yl)-3-phenylpropanoate
CID 20522477
methyl (2S)-2-(3-amino-5-methyl-2-oxopyrrolidin-1-yl)-3-phenylpropanoate
CID 145173321
2-(4-oxo-2-phenyl-3-propyl-1,3-thiazolidin-5-yl)acetic acid
CID 82019199
methyl 2-[(3R,4R)-3-acetyl-2-oxo-4-prop-1-en-2-ylazetidin-1-yl]-3-phenylpropanoate
CID 15358912
2-[3-[4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-4-oxo-2-phenyl-1,3-thiazolidin-5-yl]acetic acid
CID 10255741
methyl (2S)-2-[4-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]piperazin-1-yl]-3-phenylpropanoate
CID 11090885
(2R,3R)-1-(1-carboxy-2-phenylethyl)-3-[4-(4-methoxyphenoxy)butyl]-4-oxoazetidine-2-carboxylic acid
CID 142627207
methyl 2-[2-(4-chlorophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-3-phenylpropanoate
CID 122179891
methyl (2R)-2-[2-(4-methoxyphenyl)-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-3-phenylpropanoate
CID 86585562
methyl (2S)-2-[(3aR,4S,6S,6aS)-4,6-diethynyl-2-methyl-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenylpropanoate
CID 177385052
methyl 3-phenyl-2-pyrrolidin-1-ylpropanoate
CID 20833938
methyl (2R)-2-(2,5-dihydropyrrol-1-yl)-3-phenylpropanoate
CID 135574815

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-methoxy-1-oxo-3-phenylpropan-2-yl)-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[3-(1-methoxy-1-oxo-3-phenylpropan-2-yl)-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 22736546) is 2-[3-(1-methoxy-1-oxo-3-phenylpropan-2-yl)-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[3-(1-methoxy-1-oxo-3-phenylpropan-2-yl)-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[3-(1-methoxy-1-oxo-3-phenylpropan-2-yl)-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid is COC(=O)C(Cc1ccccc1)N1C(=O)C(CC(=O)O)SC1c1ccc(OC)cc1.
What is the InChIKey of 2-[3-(1-methoxy-1-oxo-3-phenylpropan-2-yl)-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is MEZFVHLJVCXUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6S/c1-28-16-10-8-15(9-11-16)21-23(20(26)18(30-21)13-19(24)25)17(22(27)29-2)12-14-6-4-3-5-7-14/h3-11,17-18,21H,12-13H2,1-2H3,(H,24,25).
What are the key properties of 2-[3-(1-methoxy-1-oxo-3-phenylpropan-2-yl)-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[3-(1-methoxy-1-oxo-3-phenylpropan-2-yl)-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 429.49 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-methoxy-1-oxo-3-phenylpropan-2-yl)-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 22736546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).