S-[1-[4-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate

C18H31N3O3S2Si — CID 58595199

IUPACS-[1-[4-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate
SMILESCC(=O)SC1CN(c2nc(C(=O)N[C@@H](C)CO[Si](C)(C)C(C)(C)C)cs2)C1
InChIInChI=1S/C18H31N3O3S2Si/c1-12(10-24-27(6,7)18(3,4)5)19-16(23)15-11-25-17(20-15)21-8-14(9-21)26-13(2)22/h11-12,14H,8-10H2,1-7H3,(H,19,23)/t12-/m0/s1
InChIKeyXLXRNZHACDRFTF-LBPRGKRZSA-N
MW429.68 g/mol
LogP3.75
Rot. Bonds7

About S-[1-[4-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate

S-[1-[4-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate (PubChem CID 58595199) has the molecular formula C18H31N3O3S2Si and a molecular weight of 429.68 g/mol. Its IUPAC name is S-[1-[4-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-[4-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate
PubChem CID58595199
Molecular FormulaC18H31N3O3S2Si
Molecular Weight429.68 g/mol
Exact Mass429.16
IUPAC NameS-[1-[4-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate
SMILESCC(=O)SC1CN(c2nc(C(=O)N[C@@H](C)CO[Si](C)(C)C(C)(C)C)cs2)C1
InChIInChI=1S/C18H31N3O3S2Si/c1-12(10-24-27(6,7)18(3,4)5)19-16(23)15-11-25-17(20-15)21-8-14(9-21)26-13(2)22/h11-12,14H,8-10H2,1-7H3,(H,19,23)/t12-/m0/s1
InChIKeyXLXRNZHACDRFTF-LBPRGKRZSA-N
XLogP3.75
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.68
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze S-[1-[4-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-[1-[4-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate?
The IUPAC name of S-[1-[4-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate (CID 58595199) is S-[1-[4-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-[4-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-[4-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate is CC(=O)SC1CN(c2nc(C(=O)N[C@@H](C)CO[Si](C)(C)C(C)(C)C)cs2)C1.
What is the InChIKey of S-[1-[4-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate?
The InChIKey is XLXRNZHACDRFTF-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H31N3O3S2Si/c1-12(10-24-27(6,7)18(3,4)5)19-16(23)15-11-25-17(20-15)21-8-14(9-21)26-13(2)22/h11-12,14H,8-10H2,1-7H3,(H,19,23)/t12-/m0/s1.
What are the key properties of S-[1-[4-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate?
S-[1-[4-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate has a molecular weight of 429.68 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[4-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate is sourced from PubChem (CID 58595199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).