[5-[(E)-2-tritylsulfanylethenyl]-1,3-thiazol-4-yl]methanol

C25H21NOS2 — CID 68601369

IUPAC[5-[(E)-2-tritylsulfanylethenyl]-1,3-thiazol-4-yl]methanol
SMILESOCc1ncsc1/C=C/SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H21NOS2/c27-18-23-24(28-19-26-23)16-17-29-25(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17,19,27H,18H2/b17-16+
InChIKeyQUSXOHQBYMMMQF-WUKNDPDISA-N
MW415.58 g/mol
LogP6.33
Rot. Bonds7

About [5-[(E)-2-tritylsulfanylethenyl]-1,3-thiazol-4-yl]methanol

[5-[(E)-2-tritylsulfanylethenyl]-1,3-thiazol-4-yl]methanol (PubChem CID 68601369) has the molecular formula C25H21NOS2 and a molecular weight of 415.58 g/mol. Its IUPAC name is [5-[(E)-2-tritylsulfanylethenyl]-1,3-thiazol-4-yl]methanol.

Molecular Properties

Compound Name[5-[(E)-2-tritylsulfanylethenyl]-1,3-thiazol-4-yl]methanol
PubChem CID68601369
Molecular FormulaC25H21NOS2
Molecular Weight415.58 g/mol
Exact Mass415.11
IUPAC Name[5-[(E)-2-tritylsulfanylethenyl]-1,3-thiazol-4-yl]methanol
SMILESOCc1ncsc1/C=C/SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H21NOS2/c27-18-23-24(28-19-26-23)16-17-29-25(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17,19,27H,18H2/b17-16+
InChIKeyQUSXOHQBYMMMQF-WUKNDPDISA-N
XLogP6.33
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.58
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[(E)-2-tritylsulfanylethenyl]-1,3-thiazol-4-yl]methanol?
The IUPAC name of [5-[(E)-2-tritylsulfanylethenyl]-1,3-thiazol-4-yl]methanol (CID 68601369) is [5-[(E)-2-tritylsulfanylethenyl]-1,3-thiazol-4-yl]methanol.
What is the SMILES notation for [5-[(E)-2-tritylsulfanylethenyl]-1,3-thiazol-4-yl]methanol?
The canonical SMILES for [5-[(E)-2-tritylsulfanylethenyl]-1,3-thiazol-4-yl]methanol is OCc1ncsc1/C=C/SC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [5-[(E)-2-tritylsulfanylethenyl]-1,3-thiazol-4-yl]methanol?
The InChIKey is QUSXOHQBYMMMQF-WUKNDPDISA-N. The full InChI is InChI=1S/C25H21NOS2/c27-18-23-24(28-19-26-23)16-17-29-25(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17,19,27H,18H2/b17-16+.
What are the key properties of [5-[(E)-2-tritylsulfanylethenyl]-1,3-thiazol-4-yl]methanol?
[5-[(E)-2-tritylsulfanylethenyl]-1,3-thiazol-4-yl]methanol has a molecular weight of 415.58 g/mol, XLogP of 6.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-2-tritylsulfanylethenyl]-1,3-thiazol-4-yl]methanol is sourced from PubChem (CID 68601369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).