[4-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]sulfanyl]-2-oxoethyl]phenyl]methyl-triethylazanium

C26H36N3O2S3+ — CID 22971191

IUPAC[4-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]sulfanyl]-2-oxoethyl]phenyl]methyl-triethylazanium
SMILESCC[N+](CC)(CC)Cc1ccc(CC(=O)Sc2ncc(SCc3ncc(C(C)(C)C)o3)s2)cc1
InChIInChI=1S/C26H36N3O2S3/c1-7-29(8-2,9-3)17-20-12-10-19(11-13-20)14-23(30)33-25-28-16-24(34-25)32-18-22-27-15-21(31-22)26(4,5)6/h10-13,15-16H,7-9,14,17-18H2,1-6H3/q+1
InChIKeyVXTQBCSBQJCLCX-UHFFFAOYSA-N
MW518.79 g/mol
LogP6.96
Rot. Bonds11

About [4-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]sulfanyl]-2-oxoethyl]phenyl]methyl-triethylazanium

[4-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]sulfanyl]-2-oxoethyl]phenyl]methyl-triethylazanium (PubChem CID 22971191) has the molecular formula C26H36N3O2S3+ and a molecular weight of 518.79 g/mol. Its IUPAC name is [4-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]sulfanyl]-2-oxoethyl]phenyl]methyl-triethylazanium.

Molecular Properties

Compound Name[4-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]sulfanyl]-2-oxoethyl]phenyl]methyl-triethylazanium
PubChem CID22971191
Molecular FormulaC26H36N3O2S3+
Molecular Weight518.79 g/mol
Exact Mass518.20
IUPAC Name[4-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]sulfanyl]-2-oxoethyl]phenyl]methyl-triethylazanium
SMILESCC[N+](CC)(CC)Cc1ccc(CC(=O)Sc2ncc(SCc3ncc(C(C)(C)C)o3)s2)cc1
InChIInChI=1S/C26H36N3O2S3/c1-7-29(8-2,9-3)17-20-12-10-19(11-13-20)14-23(30)33-25-28-16-24(34-25)32-18-22-27-15-21(31-22)26(4,5)6/h10-13,15-16H,7-9,14,17-18H2,1-6H3/q+1
InChIKeyVXTQBCSBQJCLCX-UHFFFAOYSA-N
XLogP6.96
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.79
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]sulfanyl]-2-oxoethyl]phenyl]methyl-triethylazanium?
The IUPAC name of [4-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]sulfanyl]-2-oxoethyl]phenyl]methyl-triethylazanium (CID 22971191) is [4-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]sulfanyl]-2-oxoethyl]phenyl]methyl-triethylazanium.
What is the SMILES notation for [4-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]sulfanyl]-2-oxoethyl]phenyl]methyl-triethylazanium?
The canonical SMILES for [4-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]sulfanyl]-2-oxoethyl]phenyl]methyl-triethylazanium is CC[N+](CC)(CC)Cc1ccc(CC(=O)Sc2ncc(SCc3ncc(C(C)(C)C)o3)s2)cc1.
What is the InChIKey of [4-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]sulfanyl]-2-oxoethyl]phenyl]methyl-triethylazanium?
The InChIKey is VXTQBCSBQJCLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N3O2S3/c1-7-29(8-2,9-3)17-20-12-10-19(11-13-20)14-23(30)33-25-28-16-24(34-25)32-18-22-27-15-21(31-22)26(4,5)6/h10-13,15-16H,7-9,14,17-18H2,1-6H3/q+1.
What are the key properties of [4-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]sulfanyl]-2-oxoethyl]phenyl]methyl-triethylazanium?
[4-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]sulfanyl]-2-oxoethyl]phenyl]methyl-triethylazanium has a molecular weight of 518.79 g/mol, XLogP of 6.96, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]sulfanyl]-2-oxoethyl]phenyl]methyl-triethylazanium is sourced from PubChem (CID 22971191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).