4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,2-difluorocyclopropyl)-1,3-thiazole-5-carboxylic acid

C14H21F2NO3SSi — CID 175740928

IUPAC4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,2-difluorocyclopropyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)OCc1nc(C2CC2(F)F)sc1C(=O)O
InChIInChI=1S/C14H21F2NO3SSi/c1-13(2,3)22(4,5)20-7-9-10(12(18)19)21-11(17-9)8-6-14(8,15)16/h8H,6-7H2,1-5H3,(H,18,19)
InChIKeyGCQTUFVKIMVZNP-UHFFFAOYSA-N
MW349.48 g/mol
LogP4.49
Rot. Bonds5

About 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,2-difluorocyclopropyl)-1,3-thiazole-5-carboxylic acid

4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,2-difluorocyclopropyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 175740928) has the molecular formula C14H21F2NO3SSi and a molecular weight of 349.48 g/mol. Its IUPAC name is 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,2-difluorocyclopropyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,2-difluorocyclopropyl)-1,3-thiazole-5-carboxylic acid
PubChem CID175740928
Molecular FormulaC14H21F2NO3SSi
Molecular Weight349.48 g/mol
Exact Mass349.10
IUPAC Name4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,2-difluorocyclopropyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)OCc1nc(C2CC2(F)F)sc1C(=O)O
InChIInChI=1S/C14H21F2NO3SSi/c1-13(2,3)22(4,5)20-7-9-10(12(18)19)21-11(17-9)8-6-14(8,15)16/h8H,6-7H2,1-5H3,(H,18,19)
InChIKeyGCQTUFVKIMVZNP-UHFFFAOYSA-N
XLogP4.49
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,2-difluorocyclopropyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,2-difluorocyclopropyl)-1,3-thiazole-5-carboxylic acid (CID 175740928) is 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,2-difluorocyclopropyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,2-difluorocyclopropyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,2-difluorocyclopropyl)-1,3-thiazole-5-carboxylic acid is CC(C)(C)[Si](C)(C)OCc1nc(C2CC2(F)F)sc1C(=O)O.
What is the InChIKey of 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,2-difluorocyclopropyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is GCQTUFVKIMVZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2NO3SSi/c1-13(2,3)22(4,5)20-7-9-10(12(18)19)21-11(17-9)8-6-14(8,15)16/h8H,6-7H2,1-5H3,(H,18,19).
What are the key properties of 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,2-difluorocyclopropyl)-1,3-thiazole-5-carboxylic acid?
4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,2-difluorocyclopropyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 349.48 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,2-difluorocyclopropyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 175740928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).