S-[(3Z)-3-(1,2-oxazol-5-ylmethylidene)-1-tritylpiperidin-4-yl] ethanethioate

C30H28N2O2S — CID 23138867

IUPACS-[(3Z)-3-(1,2-oxazol-5-ylmethylidene)-1-tritylpiperidin-4-yl] ethanethioate
SMILESCC(=O)SC1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C/C1=C/c1ccno1
InChIInChI=1S/C30H28N2O2S/c1-23(33)35-29-18-20-32(22-24(29)21-28-17-19-31-34-28)30(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-17,19,21,29H,18,20,22H2,1H3/b24-21-
InChIKeyHRSDUARTZVJDDL-FLFQWRMESA-N
MW480.63 g/mol
LogP6.40
Rot. Bonds6

About S-[(3Z)-3-(1,2-oxazol-5-ylmethylidene)-1-tritylpiperidin-4-yl] ethanethioate

S-[(3Z)-3-(1,2-oxazol-5-ylmethylidene)-1-tritylpiperidin-4-yl] ethanethioate (PubChem CID 23138867) has the molecular formula C30H28N2O2S and a molecular weight of 480.63 g/mol. Its IUPAC name is S-[(3Z)-3-(1,2-oxazol-5-ylmethylidene)-1-tritylpiperidin-4-yl] ethanethioate.

Molecular Properties

Compound NameS-[(3Z)-3-(1,2-oxazol-5-ylmethylidene)-1-tritylpiperidin-4-yl] ethanethioate
PubChem CID23138867
Molecular FormulaC30H28N2O2S
Molecular Weight480.63 g/mol
Exact Mass480.19
IUPAC NameS-[(3Z)-3-(1,2-oxazol-5-ylmethylidene)-1-tritylpiperidin-4-yl] ethanethioate
SMILESCC(=O)SC1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C/C1=C/c1ccno1
InChIInChI=1S/C30H28N2O2S/c1-23(33)35-29-18-20-32(22-24(29)21-28-17-19-31-34-28)30(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-17,19,21,29H,18,20,22H2,1H3/b24-21-
InChIKeyHRSDUARTZVJDDL-FLFQWRMESA-N
XLogP6.40
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.63
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 S-[(3Z)-3-(1,2-oxazol-5-ylmethylidene)-1-tritylpiperidin-4-yl] ethanethioate?
The IUPAC name of S-[(3Z)-3-(1,2-oxazol-5-ylmethylidene)-1-tritylpiperidin-4-yl] ethanethioate (CID 23138867) is S-[(3Z)-3-(1,2-oxazol-5-ylmethylidene)-1-tritylpiperidin-4-yl] ethanethioate.
What is the SMILES notation for S-[(3Z)-3-(1,2-oxazol-5-ylmethylidene)-1-tritylpiperidin-4-yl] ethanethioate?
The canonical SMILES for S-[(3Z)-3-(1,2-oxazol-5-ylmethylidene)-1-tritylpiperidin-4-yl] ethanethioate is CC(=O)SC1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C/C1=C/c1ccno1.
What is the InChIKey of S-[(3Z)-3-(1,2-oxazol-5-ylmethylidene)-1-tritylpiperidin-4-yl] ethanethioate?
The InChIKey is HRSDUARTZVJDDL-FLFQWRMESA-N. The full InChI is InChI=1S/C30H28N2O2S/c1-23(33)35-29-18-20-32(22-24(29)21-28-17-19-31-34-28)30(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-17,19,21,29H,18,20,22H2,1H3/b24-21-.
What are the key properties of S-[(3Z)-3-(1,2-oxazol-5-ylmethylidene)-1-tritylpiperidin-4-yl] ethanethioate?
S-[(3Z)-3-(1,2-oxazol-5-ylmethylidene)-1-tritylpiperidin-4-yl] ethanethioate has a molecular weight of 480.63 g/mol, XLogP of 6.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3Z)-3-(1,2-oxazol-5-ylmethylidene)-1-tritylpiperidin-4-yl] ethanethioate is sourced from PubChem (CID 23138867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).