ethane;5-[[4-(4-methoxy-2,5-dimethylphenoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione

C23H31NO4S — CID 90798505

IUPACethane;5-[[4-(4-methoxy-2,5-dimethylphenoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCC.CC.COc1cc(C)c(Oc2ccc(CC3SC(=O)NC3=O)cc2)cc1C
InChIInChI=1S/C19H19NO4S.2C2H6/c1-11-9-16(12(2)8-15(11)23-3)24-14-6-4-13(5-7-14)10-17-18(21)20-19(22)25-17;2*1-2/h4-9,17H,10H2,1-3H3,(H,20,21,22);2*1-2H3
InChIKeyQHTMEBBDQSGDDW-UHFFFAOYSA-N
MW417.57 g/mol
LogP6.05
Rot. Bonds5

About ethane;5-[[4-(4-methoxy-2,5-dimethylphenoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione

ethane;5-[[4-(4-methoxy-2,5-dimethylphenoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 90798505) has the molecular formula C23H31NO4S and a molecular weight of 417.57 g/mol. Its IUPAC name is ethane;5-[[4-(4-methoxy-2,5-dimethylphenoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Nameethane;5-[[4-(4-methoxy-2,5-dimethylphenoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID90798505
Molecular FormulaC23H31NO4S
Molecular Weight417.57 g/mol
Exact Mass417.20
IUPAC Nameethane;5-[[4-(4-methoxy-2,5-dimethylphenoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCC.CC.COc1cc(C)c(Oc2ccc(CC3SC(=O)NC3=O)cc2)cc1C
InChIInChI=1S/C19H19NO4S.2C2H6/c1-11-9-16(12(2)8-15(11)23-3)24-14-6-4-13(5-7-14)10-17-18(21)20-19(22)25-17;2*1-2/h4-9,17H,10H2,1-3H3,(H,20,21,22);2*1-2H3
InChIKeyQHTMEBBDQSGDDW-UHFFFAOYSA-N
XLogP6.05
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.57
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(3,4-dimethylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3061688
5-[[4-[3-(2,4-dimethoxyphenyl)phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 59768295
5-[[4-[4-[(Z)-2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 10310674
[4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenyl] acetate
CID 6976399
2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-methylphenoxy]phenyl]propanoic acid
CID 10318792
5-[[4-[3-(3,5-dimethoxyphenyl)phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 10216720
(5S)-5-[(4-ethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 130307890
4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]benzaldehyde
CID 59768293
5-[[4-[2-(2-methoxyphenyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 25230336
methyl 2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2-methylphenyl]propanoate
CID 10047414
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
5-[[4-[4-[1-(3,5-dimethylphenyl)propan-2-yl]phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 59099682

Frequently Asked Questions

What is the IUPAC name of ethane;5-[[4-(4-methoxy-2,5-dimethylphenoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of ethane;5-[[4-(4-methoxy-2,5-dimethylphenoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 90798505) is ethane;5-[[4-(4-methoxy-2,5-dimethylphenoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for ethane;5-[[4-(4-methoxy-2,5-dimethylphenoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for ethane;5-[[4-(4-methoxy-2,5-dimethylphenoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione is CC.CC.COc1cc(C)c(Oc2ccc(CC3SC(=O)NC3=O)cc2)cc1C.
What is the InChIKey of ethane;5-[[4-(4-methoxy-2,5-dimethylphenoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is QHTMEBBDQSGDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4S.2C2H6/c1-11-9-16(12(2)8-15(11)23-3)24-14-6-4-13(5-7-14)10-17-18(21)20-19(22)25-17;2*1-2/h4-9,17H,10H2,1-3H3,(H,20,21,22);2*1-2H3.
What are the key properties of ethane;5-[[4-(4-methoxy-2,5-dimethylphenoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
ethane;5-[[4-(4-methoxy-2,5-dimethylphenoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 417.57 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[[4-(4-methoxy-2,5-dimethylphenoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 90798505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).