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

C24H29N3O2S3 — CID 22970957

IUPACS-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl] 2-[3-(pyrrolidin-1-ylmethyl)phenyl]ethanethioate
SMILESCC(C)(C)c1cnc(CSc2cnc(SC(=O)Cc3cccc(CN4CCCC4)c3)s2)o1
InChIInChI=1S/C24H29N3O2S3/c1-24(2,3)19-13-25-20(29-19)16-30-22-14-26-23(32-22)31-21(28)12-17-7-6-8-18(11-17)15-27-9-4-5-10-27/h6-8,11,13-14H,4-5,9-10,12,15-16H2,1-3H3
InChIKeyYKGKYBIIMFDSLX-UHFFFAOYSA-N
MW487.72 g/mol
LogP6.18
Rot. Bonds8

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

S-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl] 2-[3-(pyrrolidin-1-ylmethyl)phenyl]ethanethioate (PubChem CID 22970957) has the molecular formula C24H29N3O2S3 and a molecular weight of 487.72 g/mol. Its IUPAC name is S-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl] 2-[3-(pyrrolidin-1-ylmethyl)phenyl]ethanethioate.

Molecular Properties

Compound NameS-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl] 2-[3-(pyrrolidin-1-ylmethyl)phenyl]ethanethioate
PubChem CID22970957
Molecular FormulaC24H29N3O2S3
Molecular Weight487.72 g/mol
Exact Mass487.14
IUPAC NameS-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl] 2-[3-(pyrrolidin-1-ylmethyl)phenyl]ethanethioate
SMILESCC(C)(C)c1cnc(CSc2cnc(SC(=O)Cc3cccc(CN4CCCC4)c3)s2)o1
InChIInChI=1S/C24H29N3O2S3/c1-24(2,3)19-13-25-20(29-19)16-30-22-14-26-23(32-22)31-21(28)12-17-7-6-8-18(11-17)15-27-9-4-5-10-27/h6-8,11,13-14H,4-5,9-10,12,15-16H2,1-3H3
InChIKeyYKGKYBIIMFDSLX-UHFFFAOYSA-N
XLogP6.18
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.72
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(pyrrolidin-1-ylmethyl)phenyl]ethanethioate?
The IUPAC name of S-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl] 2-[3-(pyrrolidin-1-ylmethyl)phenyl]ethanethioate (CID 22970957) is S-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl] 2-[3-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)phenyl]ethanethioate?
The canonical SMILES for S-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl] 2-[3-(pyrrolidin-1-ylmethyl)phenyl]ethanethioate is CC(C)(C)c1cnc(CSc2cnc(SC(=O)Cc3cccc(CN4CCCC4)c3)s2)o1.
What is the InChIKey of S-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl] 2-[3-(pyrrolidin-1-ylmethyl)phenyl]ethanethioate?
The InChIKey is YKGKYBIIMFDSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2S3/c1-24(2,3)19-13-25-20(29-19)16-30-22-14-26-23(32-22)31-21(28)12-17-7-6-8-18(11-17)15-27-9-4-5-10-27/h6-8,11,13-14H,4-5,9-10,12,15-16H2,1-3H3.
What are the key properties of S-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl] 2-[3-(pyrrolidin-1-ylmethyl)phenyl]ethanethioate?
S-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl] 2-[3-(pyrrolidin-1-ylmethyl)phenyl]ethanethioate has a molecular weight of 487.72 g/mol, XLogP of 6.18, 8 rotatable bonds, 0 hydrogen bond donors, and 8 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-(pyrrolidin-1-ylmethyl)phenyl]ethanethioate is sourced from PubChem (CID 22970957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).