1-[tert-butyl(dimethyl)silyl]-3-(1-methyltetrazole-5-carbonyl)-4-tritylsulfanylazetidin-2-one

C31H35N5O2SSi — CID 54335426

IUPAC1-[tert-butyl(dimethyl)silyl]-3-(1-methyltetrazole-5-carbonyl)-4-tritylsulfanylazetidin-2-one
SMILESCn1nnnc1C(=O)C1C(=O)N([Si](C)(C)C(C)(C)C)C1SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H35N5O2SSi/c1-30(2,3)40(5,6)36-28(38)25(26(37)27-32-33-34-35(27)4)29(36)39-31(22-16-10-7-11-17-22,23-18-12-8-13-19-23)24-20-14-9-15-21-24/h7-21,25,29H,1-6H3
InChIKeyTVDHCKCDUWBZOQ-UHFFFAOYSA-N
MW569.81 g/mol
LogP5.91
Rot. Bonds8

About 1-[tert-butyl(dimethyl)silyl]-3-(1-methyltetrazole-5-carbonyl)-4-tritylsulfanylazetidin-2-one

1-[tert-butyl(dimethyl)silyl]-3-(1-methyltetrazole-5-carbonyl)-4-tritylsulfanylazetidin-2-one (PubChem CID 54335426) has the molecular formula C31H35N5O2SSi and a molecular weight of 569.81 g/mol. Its IUPAC name is 1-[tert-butyl(dimethyl)silyl]-3-(1-methyltetrazole-5-carbonyl)-4-tritylsulfanylazetidin-2-one.

Molecular Properties

Compound Name1-[tert-butyl(dimethyl)silyl]-3-(1-methyltetrazole-5-carbonyl)-4-tritylsulfanylazetidin-2-one
PubChem CID54335426
Molecular FormulaC31H35N5O2SSi
Molecular Weight569.81 g/mol
Exact Mass569.23
IUPAC Name1-[tert-butyl(dimethyl)silyl]-3-(1-methyltetrazole-5-carbonyl)-4-tritylsulfanylazetidin-2-one
SMILESCn1nnnc1C(=O)C1C(=O)N([Si](C)(C)C(C)(C)C)C1SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H35N5O2SSi/c1-30(2,3)40(5,6)36-28(38)25(26(37)27-32-33-34-35(27)4)29(36)39-31(22-16-10-7-11-17-22,23-18-12-8-13-19-23)24-20-14-9-15-21-24/h7-21,25,29H,1-6H3
InChIKeyTVDHCKCDUWBZOQ-UHFFFAOYSA-N
XLogP5.91
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.81
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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-(1-methyltetrazole-5-carbonyl)-4-tritylsulfanylazetidin-2-one?
The IUPAC name of 1-[tert-butyl(dimethyl)silyl]-3-(1-methyltetrazole-5-carbonyl)-4-tritylsulfanylazetidin-2-one (CID 54335426) is 1-[tert-butyl(dimethyl)silyl]-3-(1-methyltetrazole-5-carbonyl)-4-tritylsulfanylazetidin-2-one.
What is the SMILES notation for 1-[tert-butyl(dimethyl)silyl]-3-(1-methyltetrazole-5-carbonyl)-4-tritylsulfanylazetidin-2-one?
The canonical SMILES for 1-[tert-butyl(dimethyl)silyl]-3-(1-methyltetrazole-5-carbonyl)-4-tritylsulfanylazetidin-2-one is Cn1nnnc1C(=O)C1C(=O)N([Si](C)(C)C(C)(C)C)C1SC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[tert-butyl(dimethyl)silyl]-3-(1-methyltetrazole-5-carbonyl)-4-tritylsulfanylazetidin-2-one?
The InChIKey is TVDHCKCDUWBZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O2SSi/c1-30(2,3)40(5,6)36-28(38)25(26(37)27-32-33-34-35(27)4)29(36)39-31(22-16-10-7-11-17-22,23-18-12-8-13-19-23)24-20-14-9-15-21-24/h7-21,25,29H,1-6H3.
What are the key properties of 1-[tert-butyl(dimethyl)silyl]-3-(1-methyltetrazole-5-carbonyl)-4-tritylsulfanylazetidin-2-one?
1-[tert-butyl(dimethyl)silyl]-3-(1-methyltetrazole-5-carbonyl)-4-tritylsulfanylazetidin-2-one has a molecular weight of 569.81 g/mol, XLogP of 5.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[tert-butyl(dimethyl)silyl]-3-(1-methyltetrazole-5-carbonyl)-4-tritylsulfanylazetidin-2-one is sourced from PubChem (CID 54335426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).