5-[[4-[2-[2-[(3-chlorophenoxy)methyl]morpholin-4-yl]propoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione

C43H41ClN2O5S — CID 21474800

IUPAC5-[[4-[2-[2-[(3-chlorophenoxy)methyl]morpholin-4-yl]propoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione
SMILESCC(COc1ccc(CC2SC(=O)N(C(c3ccccc3)(c3ccccc3)c3ccccc3)C2=O)cc1)N1CCOC(COc2cccc(Cl)c2)C1
InChIInChI=1S/C43H41ClN2O5S/c1-31(45-24-25-49-39(28-45)30-51-38-19-11-18-36(44)27-38)29-50-37-22-20-32(21-23-37)26-40-41(47)46(42(48)52-40)43(33-12-5-2-6-13-33,34-14-7-3-8-15-34)35-16-9-4-10-17-35/h2-23,27,31,39-40H,24-26,28-30H2,1H3
InChIKeyVNOFTELBNRYTDV-UHFFFAOYSA-N
MW733.33 g/mol
LogP8.49
Rot. Bonds13

About 5-[[4-[2-[2-[(3-chlorophenoxy)methyl]morpholin-4-yl]propoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione

5-[[4-[2-[2-[(3-chlorophenoxy)methyl]morpholin-4-yl]propoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione (PubChem CID 21474800) has the molecular formula C43H41ClN2O5S and a molecular weight of 733.33 g/mol. Its IUPAC name is 5-[[4-[2-[2-[(3-chlorophenoxy)methyl]morpholin-4-yl]propoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-[2-[(3-chlorophenoxy)methyl]morpholin-4-yl]propoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione
PubChem CID21474800
Molecular FormulaC43H41ClN2O5S
Molecular Weight733.33 g/mol
Exact Mass732.24
IUPAC Name5-[[4-[2-[2-[(3-chlorophenoxy)methyl]morpholin-4-yl]propoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione
SMILESCC(COc1ccc(CC2SC(=O)N(C(c3ccccc3)(c3ccccc3)c3ccccc3)C2=O)cc1)N1CCOC(COc2cccc(Cl)c2)C1
InChIInChI=1S/C43H41ClN2O5S/c1-31(45-24-25-49-39(28-45)30-51-38-19-11-18-36(44)27-38)29-50-37-22-20-32(21-23-37)26-40-41(47)46(42(48)52-40)43(33-12-5-2-6-13-33,34-14-7-3-8-15-34)35-16-9-4-10-17-35/h2-23,27,31,39-40H,24-26,28-30H2,1H3
InChIKeyVNOFTELBNRYTDV-UHFFFAOYSA-N
XLogP8.49
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.33
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-[(4,7-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione
CID 139709212
[4-[(2,4-dioxo-3-trityl-1,3-thiazolidin-5-yl)methyl]phenyl] acetate
CID 11027585
2-[(3-chlorophenoxy)methyl]-4-methylmorpholine
CID 71048945
5-[[4-[(1-methylpyrrolo[2,3-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione
CID 23298287
5-[[4-[2-[5-[(3-chlorophenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 21474698
2-[(3-chlorophenoxy)methyl]-4-methanidylmorpholine
CID 123453200
4-[(4-propan-2-ylmorpholin-2-yl)methoxy]benzoic acid
CID 64533273
[4-[(4-propan-2-ylmorpholin-2-yl)methoxy]phenyl]methanol
CID 64533934
5-[[4-[(1-methylimidazo[4,5-c]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione
CID 23298339
5-[[3-[phenyl-[[(1R)-1-phenylethyl]amino]methyl]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione
CID 139837970
2-[(3-fluoro-4-methylphenoxy)methyl]-4-propan-2-ylmorpholine
CID 107171230
5-[[4-[(9-methylpurin-8-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione
CID 23298366

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[2-[(3-chlorophenoxy)methyl]morpholin-4-yl]propoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[2-[2-[(3-chlorophenoxy)methyl]morpholin-4-yl]propoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione (CID 21474800) is 5-[[4-[2-[2-[(3-chlorophenoxy)methyl]morpholin-4-yl]propoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[2-[2-[(3-chlorophenoxy)methyl]morpholin-4-yl]propoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[2-[2-[(3-chlorophenoxy)methyl]morpholin-4-yl]propoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione is CC(COc1ccc(CC2SC(=O)N(C(c3ccccc3)(c3ccccc3)c3ccccc3)C2=O)cc1)N1CCOC(COc2cccc(Cl)c2)C1.
What is the InChIKey of 5-[[4-[2-[2-[(3-chlorophenoxy)methyl]morpholin-4-yl]propoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione?
The InChIKey is VNOFTELBNRYTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H41ClN2O5S/c1-31(45-24-25-49-39(28-45)30-51-38-19-11-18-36(44)27-38)29-50-37-22-20-32(21-23-37)26-40-41(47)46(42(48)52-40)43(33-12-5-2-6-13-33,34-14-7-3-8-15-34)35-16-9-4-10-17-35/h2-23,27,31,39-40H,24-26,28-30H2,1H3.
What are the key properties of 5-[[4-[2-[2-[(3-chlorophenoxy)methyl]morpholin-4-yl]propoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione?
5-[[4-[2-[2-[(3-chlorophenoxy)methyl]morpholin-4-yl]propoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione has a molecular weight of 733.33 g/mol, XLogP of 8.49, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-[2-[(3-chlorophenoxy)methyl]morpholin-4-yl]propoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 21474800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).