S-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl] 2-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]ethanethioate

C24H32N4O2S3 — CID 22970932

IUPACS-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl] 2-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]ethanethioate
SMILESCN(C)CCNCc1cccc(CC(=O)Sc2ncc(SCc3ncc(C(C)(C)C)o3)s2)c1
InChIInChI=1S/C24H32N4O2S3/c1-24(2,3)19-14-26-20(30-19)16-31-22-15-27-23(33-22)32-21(29)12-17-7-6-8-18(11-17)13-25-9-10-28(4)5/h6-8,11,14-15,25H,9-10,12-13,16H2,1-5H3
InChIKeyQWLDYWCNJFTHLX-UHFFFAOYSA-N
MW504.75 g/mol
LogP5.23
Rot. Bonds11

About S-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl] 2-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]ethanethioate

S-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl] 2-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]ethanethioate (PubChem CID 22970932) has the molecular formula C24H32N4O2S3 and a molecular weight of 504.75 g/mol. Its IUPAC name is S-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl] 2-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]ethanethioate.

Molecular Properties

Compound NameS-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl] 2-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]ethanethioate
PubChem CID22970932
Molecular FormulaC24H32N4O2S3
Molecular Weight504.75 g/mol
Exact Mass504.17
IUPAC NameS-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl] 2-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]ethanethioate
SMILESCN(C)CCNCc1cccc(CC(=O)Sc2ncc(SCc3ncc(C(C)(C)C)o3)s2)c1
InChIInChI=1S/C24H32N4O2S3/c1-24(2,3)19-14-26-20(30-19)16-31-22-15-27-23(33-22)32-21(29)12-17-7-6-8-18(11-17)13-25-9-10-28(4)5/h6-8,11,14-15,25H,9-10,12-13,16H2,1-5H3
InChIKeyQWLDYWCNJFTHLX-UHFFFAOYSA-N
XLogP5.23
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.75
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl] 2-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]ethanethioate?
The IUPAC name of S-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl] 2-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]ethanethioate (CID 22970932) is S-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl] 2-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]ethanethioate.
What is the SMILES notation for S-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl] 2-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]ethanethioate?
The canonical SMILES for S-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl] 2-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]ethanethioate is CN(C)CCNCc1cccc(CC(=O)Sc2ncc(SCc3ncc(C(C)(C)C)o3)s2)c1.
What is the InChIKey of S-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl] 2-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]ethanethioate?
The InChIKey is QWLDYWCNJFTHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2S3/c1-24(2,3)19-14-26-20(30-19)16-31-22-15-27-23(33-22)32-21(29)12-17-7-6-8-18(11-17)13-25-9-10-28(4)5/h6-8,11,14-15,25H,9-10,12-13,16H2,1-5H3.
What are the key properties of S-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl] 2-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]ethanethioate?
S-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl] 2-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]ethanethioate has a molecular weight of 504.75 g/mol, XLogP of 5.23, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl] 2-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]ethanethioate is sourced from PubChem (CID 22970932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).