S-[(3Z)-3-[[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-yl] ethanethioate

C34H32N4OS2 — CID 23138893

IUPACS-[(3Z)-3-[[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-yl] ethanethioate
SMILESCC(=O)SC1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C/C1=C/c1ccn(Cc2cscn2)n1
InChIInChI=1S/C34H32N4OS2/c1-26(39)41-33-18-19-37(22-27(33)21-31-17-20-38(36-31)23-32-24-40-25-35-32)34(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-17,20-21,24-25,33H,18-19,22-23H2,1H3/b27-21-
InChIKeyPTHKHURVKSCMGX-MEFGMAGPSA-N
MW576.79 g/mol
LogP7.12
Rot. Bonds8

About S-[(3Z)-3-[[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-yl] ethanethioate

S-[(3Z)-3-[[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-yl] ethanethioate (PubChem CID 23138893) has the molecular formula C34H32N4OS2 and a molecular weight of 576.79 g/mol. Its IUPAC name is S-[(3Z)-3-[[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-yl] ethanethioate.

Molecular Properties

Compound NameS-[(3Z)-3-[[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-yl] ethanethioate
PubChem CID23138893
Molecular FormulaC34H32N4OS2
Molecular Weight576.79 g/mol
Exact Mass576.20
IUPAC NameS-[(3Z)-3-[[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-yl] ethanethioate
SMILESCC(=O)SC1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C/C1=C/c1ccn(Cc2cscn2)n1
InChIInChI=1S/C34H32N4OS2/c1-26(39)41-33-18-19-37(22-27(33)21-31-17-20-38(36-31)23-32-24-40-25-35-32)34(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-17,20-21,24-25,33H,18-19,22-23H2,1H3/b27-21-
InChIKeyPTHKHURVKSCMGX-MEFGMAGPSA-N
XLogP7.12
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.79
LogP ≤ 57.12
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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Frequently Asked Questions

What is the IUPAC name of S-[(3Z)-3-[[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-yl] ethanethioate?
The IUPAC name of S-[(3Z)-3-[[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-yl] ethanethioate (CID 23138893) is S-[(3Z)-3-[[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-yl] ethanethioate.
What is the SMILES notation for S-[(3Z)-3-[[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-yl] ethanethioate?
The canonical SMILES for S-[(3Z)-3-[[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-yl] ethanethioate is CC(=O)SC1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C/C1=C/c1ccn(Cc2cscn2)n1.
What is the InChIKey of S-[(3Z)-3-[[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-yl] ethanethioate?
The InChIKey is PTHKHURVKSCMGX-MEFGMAGPSA-N. The full InChI is InChI=1S/C34H32N4OS2/c1-26(39)41-33-18-19-37(22-27(33)21-31-17-20-38(36-31)23-32-24-40-25-35-32)34(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-17,20-21,24-25,33H,18-19,22-23H2,1H3/b27-21-.
What are the key properties of S-[(3Z)-3-[[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-yl] ethanethioate?
S-[(3Z)-3-[[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-yl] ethanethioate has a molecular weight of 576.79 g/mol, XLogP of 7.12, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3Z)-3-[[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-yl] ethanethioate is sourced from PubChem (CID 23138893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).