5-(4-methoxyphenyl)-2-oxo-1,3-thiazolidine-4-carboxylic acid

C11H11NO4S — CID 18961071

IUPAC5-(4-methoxyphenyl)-2-oxo-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1ccc(C2SC(=O)NC2C(=O)O)cc1
InChIInChI=1S/C11H11NO4S/c1-16-7-4-2-6(3-5-7)9-8(10(13)14)12-11(15)17-9/h2-5,8-9H,1H3,(H,12,15)(H,13,14)
InChIKeyHFMFOMRYNNYIRK-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.65
Rot. Bonds3

About 5-(4-methoxyphenyl)-2-oxo-1,3-thiazolidine-4-carboxylic acid

5-(4-methoxyphenyl)-2-oxo-1,3-thiazolidine-4-carboxylic acid (PubChem CID 18961071) has the molecular formula C11H11NO4S and a molecular weight of 253.28 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-2-oxo-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-2-oxo-1,3-thiazolidine-4-carboxylic acid
PubChem CID18961071
Molecular FormulaC11H11NO4S
Molecular Weight253.28 g/mol
Exact Mass253.04
IUPAC Name5-(4-methoxyphenyl)-2-oxo-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1ccc(C2SC(=O)NC2C(=O)O)cc1
InChIInChI=1S/C11H11NO4S/c1-16-7-4-2-6(3-5-7)9-8(10(13)14)12-11(15)17-9/h2-5,8-9H,1H3,(H,12,15)(H,13,14)
InChIKeyHFMFOMRYNNYIRK-UHFFFAOYSA-N
XLogP1.65
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-[[(4R)-5-(4-methoxyphenyl)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]-4-methylpentyl] nitrate
CID 10200823
(3S,4R)-4-(4-methoxyphenyl)-2-oxopiperidine-3-carboxylic acid
CID 140888273
(3R,3aR)-3-(4-methoxyphenyl)-2,3,3a,6-tetrahydropyrazolo[3,4-d][1,3]thiazol-5-one
CID 136900618
(2S,4S)-2-(4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 728198
(2R,5S)-5-(4-methoxyphenyl)pyrrolidine-2-carboxylic acid
CID 67874510
[(2R,3S,4S)-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]carbamic acid
CID 154983238
(1S,2S,3S)-2-ethylsulfonyl-3-(4-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 124858498
cis-(1S,2R)-2-(4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 91536738
3-(4-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 67514282
[(2R,3S)-2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamic acid
CID 57107032
(2S,3S)-3-hydroxy-7-methoxy-2-(4-methoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 70481959
8-methoxy-4-(4-methoxyphenyl)-3-methyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 10268281

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-2-oxo-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 5-(4-methoxyphenyl)-2-oxo-1,3-thiazolidine-4-carboxylic acid (CID 18961071) is 5-(4-methoxyphenyl)-2-oxo-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 5-(4-methoxyphenyl)-2-oxo-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 5-(4-methoxyphenyl)-2-oxo-1,3-thiazolidine-4-carboxylic acid is COc1ccc(C2SC(=O)NC2C(=O)O)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-2-oxo-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is HFMFOMRYNNYIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4S/c1-16-7-4-2-6(3-5-7)9-8(10(13)14)12-11(15)17-9/h2-5,8-9H,1H3,(H,12,15)(H,13,14).
What are the key properties of 5-(4-methoxyphenyl)-2-oxo-1,3-thiazolidine-4-carboxylic acid?
5-(4-methoxyphenyl)-2-oxo-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 253.28 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-2-oxo-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 18961071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).