5-[[4-[2-[5-[(4-phenylphenoxy)methyl]-2-sulfanylidene-1,3-oxazolidin-3-yl]propoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C29H28N2O5S2 — CID 21474794

IUPAC5-[[4-[2-[5-[(4-phenylphenoxy)methyl]-2-sulfanylidene-1,3-oxazolidin-3-yl]propoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCC(COc1ccc(CC2SC(=O)NC2=O)cc1)N1CC(COc2ccc(-c3ccccc3)cc2)OC1=S
InChIInChI=1S/C29H28N2O5S2/c1-19(17-34-23-11-7-20(8-12-23)15-26-27(32)30-28(33)38-26)31-16-25(36-29(31)37)18-35-24-13-9-22(10-14-24)21-5-3-2-4-6-21/h2-14,19,25-26H,15-18H2,1H3,(H,30,32,33)
InChIKeyOZPFQEANUWEAJB-UHFFFAOYSA-N
MW548.69 g/mol
LogP5.08
Rot. Bonds10

About 5-[[4-[2-[5-[(4-phenylphenoxy)methyl]-2-sulfanylidene-1,3-oxazolidin-3-yl]propoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[2-[5-[(4-phenylphenoxy)methyl]-2-sulfanylidene-1,3-oxazolidin-3-yl]propoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 21474794) has the molecular formula C29H28N2O5S2 and a molecular weight of 548.69 g/mol. Its IUPAC name is 5-[[4-[2-[5-[(4-phenylphenoxy)methyl]-2-sulfanylidene-1,3-oxazolidin-3-yl]propoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-[5-[(4-phenylphenoxy)methyl]-2-sulfanylidene-1,3-oxazolidin-3-yl]propoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID21474794
Molecular FormulaC29H28N2O5S2
Molecular Weight548.69 g/mol
Exact Mass548.14
IUPAC Name5-[[4-[2-[5-[(4-phenylphenoxy)methyl]-2-sulfanylidene-1,3-oxazolidin-3-yl]propoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCC(COc1ccc(CC2SC(=O)NC2=O)cc1)N1CC(COc2ccc(-c3ccccc3)cc2)OC1=S
InChIInChI=1S/C29H28N2O5S2/c1-19(17-34-23-11-7-20(8-12-23)15-26-27(32)30-28(33)38-26)31-16-25(36-29(31)37)18-35-24-13-9-22(10-14-24)21-5-3-2-4-6-21/h2-14,19,25-26H,15-18H2,1H3,(H,30,32,33)
InChIKeyOZPFQEANUWEAJB-UHFFFAOYSA-N
XLogP5.08
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.69
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[5-[(4-phenylphenoxy)methyl]-2-sulfanylidene-1,3-oxazolidin-3-yl]propoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[2-[5-[(4-phenylphenoxy)methyl]-2-sulfanylidene-1,3-oxazolidin-3-yl]propoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 21474794) is 5-[[4-[2-[5-[(4-phenylphenoxy)methyl]-2-sulfanylidene-1,3-oxazolidin-3-yl]propoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[2-[5-[(4-phenylphenoxy)methyl]-2-sulfanylidene-1,3-oxazolidin-3-yl]propoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[2-[5-[(4-phenylphenoxy)methyl]-2-sulfanylidene-1,3-oxazolidin-3-yl]propoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is CC(COc1ccc(CC2SC(=O)NC2=O)cc1)N1CC(COc2ccc(-c3ccccc3)cc2)OC1=S.
What is the InChIKey of 5-[[4-[2-[5-[(4-phenylphenoxy)methyl]-2-sulfanylidene-1,3-oxazolidin-3-yl]propoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is OZPFQEANUWEAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5S2/c1-19(17-34-23-11-7-20(8-12-23)15-26-27(32)30-28(33)38-26)31-16-25(36-29(31)37)18-35-24-13-9-22(10-14-24)21-5-3-2-4-6-21/h2-14,19,25-26H,15-18H2,1H3,(H,30,32,33).
What are the key properties of 5-[[4-[2-[5-[(4-phenylphenoxy)methyl]-2-sulfanylidene-1,3-oxazolidin-3-yl]propoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[2-[5-[(4-phenylphenoxy)methyl]-2-sulfanylidene-1,3-oxazolidin-3-yl]propoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 548.69 g/mol, XLogP of 5.08, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-[5-[(4-phenylphenoxy)methyl]-2-sulfanylidene-1,3-oxazolidin-3-yl]propoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 21474794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).