S-[1-[4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-ylcarbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate

C24H45N3O4S2Si2 — CID 23598369

IUPACS-[1-[4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-ylcarbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate
SMILESCC(=O)SC1CN(c2nc(C(=O)NC(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)cs2)C1
InChIInChI=1S/C24H45N3O4S2Si2/c1-17(28)33-19-12-27(13-19)22-26-20(16-32-22)21(29)25-18(14-30-34(8,9)23(2,3)4)15-31-35(10,11)24(5,6)7/h16,18-19H,12-15H2,1-11H3,(H,25,29)
InChIKeyBABJUBMBKQPFLY-UHFFFAOYSA-N
MW559.95 g/mol
LogP5.75
Rot. Bonds10

About S-[1-[4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-ylcarbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate

S-[1-[4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-ylcarbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate (PubChem CID 23598369) has the molecular formula C24H45N3O4S2Si2 and a molecular weight of 559.95 g/mol. Its IUPAC name is S-[1-[4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-ylcarbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-[4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-ylcarbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate
PubChem CID23598369
Molecular FormulaC24H45N3O4S2Si2
Molecular Weight559.95 g/mol
Exact Mass559.24
IUPAC NameS-[1-[4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-ylcarbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate
SMILESCC(=O)SC1CN(c2nc(C(=O)NC(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)cs2)C1
InChIInChI=1S/C24H45N3O4S2Si2/c1-17(28)33-19-12-27(13-19)22-26-20(16-32-22)21(29)25-18(14-30-34(8,9)23(2,3)4)15-31-35(10,11)24(5,6)7/h16,18-19H,12-15H2,1-11H3,(H,25,29)
InChIKeyBABJUBMBKQPFLY-UHFFFAOYSA-N
XLogP5.75
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.95
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[1-[4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-ylcarbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate?
The IUPAC name of S-[1-[4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-ylcarbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate (CID 23598369) is S-[1-[4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-ylcarbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-[4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-ylcarbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-[4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-ylcarbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate is CC(=O)SC1CN(c2nc(C(=O)NC(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)cs2)C1.
What is the InChIKey of S-[1-[4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-ylcarbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate?
The InChIKey is BABJUBMBKQPFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45N3O4S2Si2/c1-17(28)33-19-12-27(13-19)22-26-20(16-32-22)21(29)25-18(14-30-34(8,9)23(2,3)4)15-31-35(10,11)24(5,6)7/h16,18-19H,12-15H2,1-11H3,(H,25,29).
What are the key properties of S-[1-[4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-ylcarbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate?
S-[1-[4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-ylcarbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate has a molecular weight of 559.95 g/mol, XLogP of 5.75, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-ylcarbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate is sourced from PubChem (CID 23598369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).