[4-[(2,4-dioxo-3-trityl-1,3-thiazolidin-5-yl)methyl]phenyl] acetate

C31H25NO4S — CID 11027585

IUPAC[4-[(2,4-dioxo-3-trityl-1,3-thiazolidin-5-yl)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(CC2SC(=O)N(C(c3ccccc3)(c3ccccc3)c3ccccc3)C2=O)cc1
InChIInChI=1S/C31H25NO4S/c1-22(33)36-27-19-17-23(18-20-27)21-28-29(34)32(30(35)37-28)31(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-20,28H,21H2,1H3
InChIKeyDHIDEWJAINFJON-UHFFFAOYSA-N
MW507.61 g/mol
LogP6.21
Rot. Bonds7

About [4-[(2,4-dioxo-3-trityl-1,3-thiazolidin-5-yl)methyl]phenyl] acetate

[4-[(2,4-dioxo-3-trityl-1,3-thiazolidin-5-yl)methyl]phenyl] acetate (PubChem CID 11027585) has the molecular formula C31H25NO4S and a molecular weight of 507.61 g/mol. Its IUPAC name is [4-[(2,4-dioxo-3-trityl-1,3-thiazolidin-5-yl)methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(2,4-dioxo-3-trityl-1,3-thiazolidin-5-yl)methyl]phenyl] acetate
PubChem CID11027585
Molecular FormulaC31H25NO4S
Molecular Weight507.61 g/mol
Exact Mass507.15
IUPAC Name[4-[(2,4-dioxo-3-trityl-1,3-thiazolidin-5-yl)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(CC2SC(=O)N(C(c3ccccc3)(c3ccccc3)c3ccccc3)C2=O)cc1
InChIInChI=1S/C31H25NO4S/c1-22(33)36-27-19-17-23(18-20-27)21-28-29(34)32(30(35)37-28)31(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-20,28H,21H2,1H3
InChIKeyDHIDEWJAINFJON-UHFFFAOYSA-N
XLogP6.21
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.61
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(2,4-dioxo-3-trityl-1,3-thiazolidin-5-yl)methyl]phenyl] acetate?
The IUPAC name of [4-[(2,4-dioxo-3-trityl-1,3-thiazolidin-5-yl)methyl]phenyl] acetate (CID 11027585) is [4-[(2,4-dioxo-3-trityl-1,3-thiazolidin-5-yl)methyl]phenyl] acetate.
What is the SMILES notation for [4-[(2,4-dioxo-3-trityl-1,3-thiazolidin-5-yl)methyl]phenyl] acetate?
The canonical SMILES for [4-[(2,4-dioxo-3-trityl-1,3-thiazolidin-5-yl)methyl]phenyl] acetate is CC(=O)Oc1ccc(CC2SC(=O)N(C(c3ccccc3)(c3ccccc3)c3ccccc3)C2=O)cc1.
What is the InChIKey of [4-[(2,4-dioxo-3-trityl-1,3-thiazolidin-5-yl)methyl]phenyl] acetate?
The InChIKey is DHIDEWJAINFJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25NO4S/c1-22(33)36-27-19-17-23(18-20-27)21-28-29(34)32(30(35)37-28)31(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-20,28H,21H2,1H3.
What are the key properties of [4-[(2,4-dioxo-3-trityl-1,3-thiazolidin-5-yl)methyl]phenyl] acetate?
[4-[(2,4-dioxo-3-trityl-1,3-thiazolidin-5-yl)methyl]phenyl] acetate has a molecular weight of 507.61 g/mol, XLogP of 6.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,4-dioxo-3-trityl-1,3-thiazolidin-5-yl)methyl]phenyl] acetate is sourced from PubChem (CID 11027585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).