5-[[4-[(2R)-2-hydroxy-2-(3-methoxycyclohexa-1,5-dien-1-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C19H21NO5S — CID 130308065

IUPAC5-[[4-[(2R)-2-hydroxy-2-(3-methoxycyclohexa-1,5-dien-1-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCOC1C=C([C@@H](O)COc2ccc(CC3SC(=O)NC3=O)cc2)C=CC1
InChIInChI=1S/C19H21NO5S/c1-24-15-4-2-3-13(10-15)16(21)11-25-14-7-5-12(6-8-14)9-17-18(22)20-19(23)26-17/h2-3,5-8,10,15-17,21H,4,9,11H2,1H3,(H,20,22,23)/t15?,16-,17?/m0/s1
InChIKeyFZBSJOVQAUWDRV-CGZBRXJRSA-N
MW375.45 g/mol
LogP2.22
Rot. Bonds7

About 5-[[4-[(2R)-2-hydroxy-2-(3-methoxycyclohexa-1,5-dien-1-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[(2R)-2-hydroxy-2-(3-methoxycyclohexa-1,5-dien-1-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 130308065) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is 5-[[4-[(2R)-2-hydroxy-2-(3-methoxycyclohexa-1,5-dien-1-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[(2R)-2-hydroxy-2-(3-methoxycyclohexa-1,5-dien-1-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID130308065
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name5-[[4-[(2R)-2-hydroxy-2-(3-methoxycyclohexa-1,5-dien-1-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCOC1C=C([C@@H](O)COc2ccc(CC3SC(=O)NC3=O)cc2)C=CC1
InChIInChI=1S/C19H21NO5S/c1-24-15-4-2-3-13(10-15)16(21)11-25-14-7-5-12(6-8-14)9-17-18(22)20-19(23)26-17/h2-3,5-8,10,15-17,21H,4,9,11H2,1H3,(H,20,22,23)/t15?,16-,17?/m0/s1
InChIKeyFZBSJOVQAUWDRV-CGZBRXJRSA-N
XLogP2.22
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 2750
Risarestat
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Ploglitazone
CID 12944192
5-[[4-(4-Hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 10200104
Ciglitazone, (R)-
CID 6604850
N-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-N-methyl-6,8-bis(sulfanyl)octanamide
CID 9912595
5-[[4-(4-Fluorophenoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 9995943
5-[(4-Phenoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 12830931
5-[[4-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 46911745
5-(3-Phenoxybenzyl)-1,3-thiazolane-2,4-dione
CID 3681700
5-[[4-(4-Hydroxy-3-propan-2-ylphenoxy)-3,5-di(propan-2-yl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 44441147

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2R)-2-hydroxy-2-(3-methoxycyclohexa-1,5-dien-1-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[(2R)-2-hydroxy-2-(3-methoxycyclohexa-1,5-dien-1-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 130308065) is 5-[[4-[(2R)-2-hydroxy-2-(3-methoxycyclohexa-1,5-dien-1-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[(2R)-2-hydroxy-2-(3-methoxycyclohexa-1,5-dien-1-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[(2R)-2-hydroxy-2-(3-methoxycyclohexa-1,5-dien-1-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is COC1C=C([C@@H](O)COc2ccc(CC3SC(=O)NC3=O)cc2)C=CC1.
What is the InChIKey of 5-[[4-[(2R)-2-hydroxy-2-(3-methoxycyclohexa-1,5-dien-1-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is FZBSJOVQAUWDRV-CGZBRXJRSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-24-15-4-2-3-13(10-15)16(21)11-25-14-7-5-12(6-8-14)9-17-18(22)20-19(23)26-17/h2-3,5-8,10,15-17,21H,4,9,11H2,1H3,(H,20,22,23)/t15?,16-,17?/m0/s1.
What are the key properties of 5-[[4-[(2R)-2-hydroxy-2-(3-methoxycyclohexa-1,5-dien-1-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[(2R)-2-hydroxy-2-(3-methoxycyclohexa-1,5-dien-1-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 375.45 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2R)-2-hydroxy-2-(3-methoxycyclohexa-1,5-dien-1-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 130308065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).