1-[tert-butyl(dimethyl)silyl]-3-[hydroxy-(4-methylthiadiazol-5-yl)methyl]-4-tritylazetidin-2-one

C32H37N3O2SSi — CID 21278048

IUPAC1-[tert-butyl(dimethyl)silyl]-3-[hydroxy-(4-methylthiadiazol-5-yl)methyl]-4-tritylazetidin-2-one
SMILESCc1nnsc1C(O)C1C(=O)N([Si](C)(C)C(C)(C)C)C1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H37N3O2SSi/c1-22-28(38-34-33-22)27(36)26-29(35(30(26)37)39(5,6)31(2,3)4)32(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h7-21,26-27,29,36H,1-6H3
InChIKeyGNPOGAOBHZITTG-UHFFFAOYSA-N
MW555.82 g/mol
LogP6.75
Rot. Bonds7

About 1-[tert-butyl(dimethyl)silyl]-3-[hydroxy-(4-methylthiadiazol-5-yl)methyl]-4-tritylazetidin-2-one

1-[tert-butyl(dimethyl)silyl]-3-[hydroxy-(4-methylthiadiazol-5-yl)methyl]-4-tritylazetidin-2-one (PubChem CID 21278048) has the molecular formula C32H37N3O2SSi and a molecular weight of 555.82 g/mol. Its IUPAC name is 1-[tert-butyl(dimethyl)silyl]-3-[hydroxy-(4-methylthiadiazol-5-yl)methyl]-4-tritylazetidin-2-one.

Molecular Properties

Compound Name1-[tert-butyl(dimethyl)silyl]-3-[hydroxy-(4-methylthiadiazol-5-yl)methyl]-4-tritylazetidin-2-one
PubChem CID21278048
Molecular FormulaC32H37N3O2SSi
Molecular Weight555.82 g/mol
Exact Mass555.24
IUPAC Name1-[tert-butyl(dimethyl)silyl]-3-[hydroxy-(4-methylthiadiazol-5-yl)methyl]-4-tritylazetidin-2-one
SMILESCc1nnsc1C(O)C1C(=O)N([Si](C)(C)C(C)(C)C)C1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H37N3O2SSi/c1-22-28(38-34-33-22)27(36)26-29(35(30(26)37)39(5,6)31(2,3)4)32(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h7-21,26-27,29,36H,1-6H3
InChIKeyGNPOGAOBHZITTG-UHFFFAOYSA-N
XLogP6.75
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.82
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[tert-butyl(dimethyl)silyl]-3-[hydroxy-(4-methylthiadiazol-5-yl)methyl]-4-tritylazetidin-2-one?
The IUPAC name of 1-[tert-butyl(dimethyl)silyl]-3-[hydroxy-(4-methylthiadiazol-5-yl)methyl]-4-tritylazetidin-2-one (CID 21278048) is 1-[tert-butyl(dimethyl)silyl]-3-[hydroxy-(4-methylthiadiazol-5-yl)methyl]-4-tritylazetidin-2-one.
What is the SMILES notation for 1-[tert-butyl(dimethyl)silyl]-3-[hydroxy-(4-methylthiadiazol-5-yl)methyl]-4-tritylazetidin-2-one?
The canonical SMILES for 1-[tert-butyl(dimethyl)silyl]-3-[hydroxy-(4-methylthiadiazol-5-yl)methyl]-4-tritylazetidin-2-one is Cc1nnsc1C(O)C1C(=O)N([Si](C)(C)C(C)(C)C)C1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[tert-butyl(dimethyl)silyl]-3-[hydroxy-(4-methylthiadiazol-5-yl)methyl]-4-tritylazetidin-2-one?
The InChIKey is GNPOGAOBHZITTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O2SSi/c1-22-28(38-34-33-22)27(36)26-29(35(30(26)37)39(5,6)31(2,3)4)32(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h7-21,26-27,29,36H,1-6H3.
What are the key properties of 1-[tert-butyl(dimethyl)silyl]-3-[hydroxy-(4-methylthiadiazol-5-yl)methyl]-4-tritylazetidin-2-one?
1-[tert-butyl(dimethyl)silyl]-3-[hydroxy-(4-methylthiadiazol-5-yl)methyl]-4-tritylazetidin-2-one has a molecular weight of 555.82 g/mol, XLogP of 6.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[tert-butyl(dimethyl)silyl]-3-[hydroxy-(4-methylthiadiazol-5-yl)methyl]-4-tritylazetidin-2-one is sourced from PubChem (CID 21278048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).