5-[[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]methyl]-1,3-thiazolidine-2,4-dione

C21H23NO4S — CID 10200104

IUPAC5-[[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1cc(CC2SC(=O)NC2=O)cc(C)c1Oc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C21H23NO4S/c1-11(2)16-10-15(5-6-17(16)23)26-19-12(3)7-14(8-13(19)4)9-18-20(24)22-21(25)27-18/h5-8,10-11,18,23H,9H2,1-4H3,(H,22,24,25)
InChIKeyKTSOVZUQNVBSCB-UHFFFAOYSA-N
MW385.49 g/mol
LogP4.82
Rot. Bonds5

About 5-[[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 10200104) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is 5-[[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID10200104
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name5-[[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1cc(CC2SC(=O)NC2=O)cc(C)c1Oc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C21H23NO4S/c1-11(2)16-10-15(5-6-17(16)23)26-19-12(3)7-14(8-13(19)4)9-18-20(24)22-21(25)27-18/h5-8,10-11,18,23H,9H2,1-4H3,(H,22,24,25)
InChIKeyKTSOVZUQNVBSCB-UHFFFAOYSA-N
XLogP4.82
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 10200104) is 5-[[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]methyl]-1,3-thiazolidine-2,4-dione is Cc1cc(CC2SC(=O)NC2=O)cc(C)c1Oc1ccc(O)c(C(C)C)c1.
What is the InChIKey of 5-[[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is KTSOVZUQNVBSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-11(2)16-10-15(5-6-17(16)23)26-19-12(3)7-14(8-13(19)4)9-18-20(24)22-21(25)27-18/h5-8,10-11,18,23H,9H2,1-4H3,(H,22,24,25).
What are the key properties of 5-[[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 385.49 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 10200104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).