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

C15H15NO5S — CID 7041647

IUPAC2-[(5R)-3-(4-methoxyphenyl)-4-oxo-2-(2-oxopropylidene)-1,3-thiazolidin-5-yl]acetic acid
SMILESCOc1ccc(N2C(=O)[C@@H](CC(=O)O)SC2=CC(C)=O)cc1
InChIInChI=1S/C15H15NO5S/c1-9(17)7-13-16(10-3-5-11(21-2)6-4-10)15(20)12(22-13)8-14(18)19/h3-7,12H,8H2,1-2H3,(H,18,19)/t12-/m1/s1
InChIKeyPDHXMLKBOAKSBV-GFCCVEGCSA-N
MW321.35 g/mol
LogP2.05
Rot. Bonds5

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

2-[(5R)-3-(4-methoxyphenyl)-4-oxo-2-(2-oxopropylidene)-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 7041647) has the molecular formula C15H15NO5S and a molecular weight of 321.35 g/mol. Its IUPAC name is 2-[(5R)-3-(4-methoxyphenyl)-4-oxo-2-(2-oxopropylidene)-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(5R)-3-(4-methoxyphenyl)-4-oxo-2-(2-oxopropylidene)-1,3-thiazolidin-5-yl]acetic acid
PubChem CID7041647
Molecular FormulaC15H15NO5S
Molecular Weight321.35 g/mol
Exact Mass321.07
IUPAC Name2-[(5R)-3-(4-methoxyphenyl)-4-oxo-2-(2-oxopropylidene)-1,3-thiazolidin-5-yl]acetic acid
SMILESCOc1ccc(N2C(=O)[C@@H](CC(=O)O)SC2=CC(C)=O)cc1
InChIInChI=1S/C15H15NO5S/c1-9(17)7-13-16(10-3-5-11(21-2)6-4-10)15(20)12(22-13)8-14(18)19/h3-7,12H,8H2,1-2H3,(H,18,19)/t12-/m1/s1
InChIKeyPDHXMLKBOAKSBV-GFCCVEGCSA-N
XLogP2.05
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(5R)-2-cyclohexylimino-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 6977368
2-[(2Z,5S)-3-(4-hydroxyphenyl)-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 6347839
2-[(2E,5R)-3-(4-hydroxyphenyl)-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 6860125
N-(2-hydroxyethyl)-2-[3-(4-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetamide
CID 43829116
N-(2-hydroxyethyl)-2-[3-(4-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 43863934
2-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid
CID 72712458
2-[(5S)-3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetic acid
CID 51859703
2-hydroxy-5-[[2-[3-(4-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 43863925
2-[[2-[3-(4-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 43863921
2-[(2Z,5S)-3-(4-hydroxyphenyl)-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 7499751
2-[(2E,5R)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136911111
2-[(5R)-3-(4-methylphenyl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 40555085

Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-3-(4-methoxyphenyl)-4-oxo-2-(2-oxopropylidene)-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(5R)-3-(4-methoxyphenyl)-4-oxo-2-(2-oxopropylidene)-1,3-thiazolidin-5-yl]acetic acid (CID 7041647) is 2-[(5R)-3-(4-methoxyphenyl)-4-oxo-2-(2-oxopropylidene)-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(5R)-3-(4-methoxyphenyl)-4-oxo-2-(2-oxopropylidene)-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(5R)-3-(4-methoxyphenyl)-4-oxo-2-(2-oxopropylidene)-1,3-thiazolidin-5-yl]acetic acid is COc1ccc(N2C(=O)[C@@H](CC(=O)O)SC2=CC(C)=O)cc1.
What is the InChIKey of 2-[(5R)-3-(4-methoxyphenyl)-4-oxo-2-(2-oxopropylidene)-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is PDHXMLKBOAKSBV-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H15NO5S/c1-9(17)7-13-16(10-3-5-11(21-2)6-4-10)15(20)12(22-13)8-14(18)19/h3-7,12H,8H2,1-2H3,(H,18,19)/t12-/m1/s1.
What are the key properties of 2-[(5R)-3-(4-methoxyphenyl)-4-oxo-2-(2-oxopropylidene)-1,3-thiazolidin-5-yl]acetic acid?
2-[(5R)-3-(4-methoxyphenyl)-4-oxo-2-(2-oxopropylidene)-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 321.35 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-3-(4-methoxyphenyl)-4-oxo-2-(2-oxopropylidene)-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 7041647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).