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

C18H17NO3S — CID 46231546

IUPAC5-[[4-(2,4-dimethylphenoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(Oc2ccc(CC3SC(=O)NC3=O)cc2)c(C)c1
InChIInChI=1S/C18H17NO3S/c1-11-3-8-15(12(2)9-11)22-14-6-4-13(5-7-14)10-16-17(20)19-18(21)23-16/h3-9,16H,10H2,1-2H3,(H,19,20,21)
InChIKeyZLIRARCVHMGDHN-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.99
Rot. Bonds4

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

5-[[4-(2,4-dimethylphenoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 46231546) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is 5-[[4-(2,4-dimethylphenoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-(2,4-dimethylphenoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID46231546
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC Name5-[[4-(2,4-dimethylphenoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(Oc2ccc(CC3SC(=O)NC3=O)cc2)c(C)c1
InChIInChI=1S/C18H17NO3S/c1-11-3-8-15(12(2)9-11)22-14-6-4-13(5-7-14)10-16-17(20)19-18(21)23-16/h3-9,16H,10H2,1-2H3,(H,19,20,21)
InChIKeyZLIRARCVHMGDHN-UHFFFAOYSA-N
XLogP3.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 2750
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CID 6918151
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CID 12944192
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CID 10200104
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CID 6604850
CID 6604850
CID 9805806
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CID 9826325
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CID 9847424
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CID 9870252
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CID 9958289
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CID 9995943
CID 9995943
CID 12017338
CID 12017338

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2,4-dimethylphenoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-(2,4-dimethylphenoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 46231546) is 5-[[4-(2,4-dimethylphenoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-(2,4-dimethylphenoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-(2,4-dimethylphenoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione is Cc1ccc(Oc2ccc(CC3SC(=O)NC3=O)cc2)c(C)c1.
What is the InChIKey of 5-[[4-(2,4-dimethylphenoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is ZLIRARCVHMGDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3S/c1-11-3-8-15(12(2)9-11)22-14-6-4-13(5-7-14)10-16-17(20)19-18(21)23-16/h3-9,16H,10H2,1-2H3,(H,19,20,21).
What are the key properties of 5-[[4-(2,4-dimethylphenoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-(2,4-dimethylphenoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 327.41 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2,4-dimethylphenoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 46231546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).