S-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl] 2-(3-ethylphenyl)ethanethioate

C21H24N2O2S3 — CID 22970952

IUPACS-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl] 2-(3-ethylphenyl)ethanethioate
SMILESCCc1cccc(CC(=O)Sc2ncc(SCc3ncc(C(C)(C)C)o3)s2)c1
InChIInChI=1S/C21H24N2O2S3/c1-5-14-7-6-8-15(9-14)10-18(24)27-20-23-12-19(28-20)26-13-17-22-11-16(25-17)21(2,3)4/h6-9,11-12H,5,10,13H2,1-4H3
InChIKeyVCNZELCMIDRPBC-UHFFFAOYSA-N
MW432.64 g/mol
LogP6.14
Rot. Bonds7

About S-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl] 2-(3-ethylphenyl)ethanethioate

S-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl] 2-(3-ethylphenyl)ethanethioate (PubChem CID 22970952) has the molecular formula C21H24N2O2S3 and a molecular weight of 432.64 g/mol. Its IUPAC name is S-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl] 2-(3-ethylphenyl)ethanethioate.

Molecular Properties

Compound NameS-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl] 2-(3-ethylphenyl)ethanethioate
PubChem CID22970952
Molecular FormulaC21H24N2O2S3
Molecular Weight432.64 g/mol
Exact Mass432.10
IUPAC NameS-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl] 2-(3-ethylphenyl)ethanethioate
SMILESCCc1cccc(CC(=O)Sc2ncc(SCc3ncc(C(C)(C)C)o3)s2)c1
InChIInChI=1S/C21H24N2O2S3/c1-5-14-7-6-8-15(9-14)10-18(24)27-20-23-12-19(28-20)26-13-17-22-11-16(25-17)21(2,3)4/h6-9,11-12H,5,10,13H2,1-4H3
InChIKeyVCNZELCMIDRPBC-UHFFFAOYSA-N
XLogP6.14
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.64
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', '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-ethylphenyl)ethanethioate?
The IUPAC name of S-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl] 2-(3-ethylphenyl)ethanethioate (CID 22970952) is S-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl] 2-(3-ethylphenyl)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-ethylphenyl)ethanethioate?
The canonical SMILES for S-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl] 2-(3-ethylphenyl)ethanethioate is CCc1cccc(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-ethylphenyl)ethanethioate?
The InChIKey is VCNZELCMIDRPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S3/c1-5-14-7-6-8-15(9-14)10-18(24)27-20-23-12-19(28-20)26-13-17-22-11-16(25-17)21(2,3)4/h6-9,11-12H,5,10,13H2,1-4H3.
What are the key properties of S-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl] 2-(3-ethylphenyl)ethanethioate?
S-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl] 2-(3-ethylphenyl)ethanethioate has a molecular weight of 432.64 g/mol, XLogP of 6.14, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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-ethylphenyl)ethanethioate is sourced from PubChem (CID 22970952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).