5-[[4-[(2R)-2-amino-4-methylpentoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C16H22N2O3S — CID 86748815

IUPAC5-[[4-[(2R)-2-amino-4-methylpentoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCC(C)C[C@@H](N)COc1ccc(CC2SC(=O)NC2=O)cc1
InChIInChI=1S/C16H22N2O3S/c1-10(2)7-12(17)9-21-13-5-3-11(4-6-13)8-14-15(19)18-16(20)22-14/h3-6,10,12,14H,7-9,17H2,1-2H3,(H,18,19,20)/t12-,14?/m1/s1
InChIKeyGRNDHAHBEYFBNF-PUODRLBUSA-N
MW322.43 g/mol
LogP2.33
Rot. Bonds7

About 5-[[4-[(2R)-2-amino-4-methylpentoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[(2R)-2-amino-4-methylpentoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 86748815) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is 5-[[4-[(2R)-2-amino-4-methylpentoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[(2R)-2-amino-4-methylpentoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID86748815
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name5-[[4-[(2R)-2-amino-4-methylpentoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCC(C)C[C@@H](N)COc1ccc(CC2SC(=O)NC2=O)cc1
InChIInChI=1S/C16H22N2O3S/c1-10(2)7-12(17)9-21-13-5-3-11(4-6-13)8-14-15(19)18-16(20)22-14/h3-6,10,12,14H,7-9,17H2,1-2H3,(H,18,19,20)/t12-,14?/m1/s1
InChIKeyGRNDHAHBEYFBNF-PUODRLBUSA-N
XLogP2.33
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-[(4-ethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 130307890
5-[[4-[[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 22416575
3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propanal
CID 10492928
5-[[4-(4-bromobutoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 141462409
5-[[4-[(2R)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 23651403
5-[[4-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;sulfuric acid
CID 53354542
[4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenyl] acetate
CID 6976399
5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-(1-hydroxyethoxy)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 130308111
5-[[4-[(1-ethylcyclohexyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 12944217
5-[[4-[5-[3-[5-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]pentoxy]phenoxy]pentoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 22416604
5-[[4-(cyclopentylmethoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 12944221
2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoic acid
CID 10091538

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2R)-2-amino-4-methylpentoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[(2R)-2-amino-4-methylpentoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 86748815) is 5-[[4-[(2R)-2-amino-4-methylpentoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[(2R)-2-amino-4-methylpentoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[(2R)-2-amino-4-methylpentoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is CC(C)C[C@@H](N)COc1ccc(CC2SC(=O)NC2=O)cc1.
What is the InChIKey of 5-[[4-[(2R)-2-amino-4-methylpentoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is GRNDHAHBEYFBNF-PUODRLBUSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-10(2)7-12(17)9-21-13-5-3-11(4-6-13)8-14-15(19)18-16(20)22-14/h3-6,10,12,14H,7-9,17H2,1-2H3,(H,18,19,20)/t12-,14?/m1/s1.
What are the key properties of 5-[[4-[(2R)-2-amino-4-methylpentoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[(2R)-2-amino-4-methylpentoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 322.43 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2R)-2-amino-4-methylpentoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 86748815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).