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

C20H24N2O4SSi — CID 159902262

IUPAC3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)OCc1csc(C(=O)c2cn(C(=O)O)c3ccccc23)n1
InChIInChI=1S/C20H24N2O4SSi/c1-20(2,3)28(4,5)26-11-13-12-27-18(21-13)17(23)15-10-22(19(24)25)16-9-7-6-8-14(15)16/h6-10,12H,11H2,1-5H3,(H,24,25)
InChIKeyNWCPGYAIRPSKJH-UHFFFAOYSA-N
MW416.58 g/mol
LogP5.38
Rot. Bonds5

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

3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylic acid (PubChem CID 159902262) has the molecular formula C20H24N2O4SSi and a molecular weight of 416.58 g/mol. Its IUPAC name is 3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylic acid
PubChem CID159902262
Molecular FormulaC20H24N2O4SSi
Molecular Weight416.58 g/mol
Exact Mass416.12
IUPAC Name3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)OCc1csc(C(=O)c2cn(C(=O)O)c3ccccc23)n1
InChIInChI=1S/C20H24N2O4SSi/c1-20(2,3)28(4,5)26-11-13-12-27-18(21-13)17(23)15-10-22(19(24)25)16-9-7-6-8-14(15)16/h6-10,12H,11H2,1-5H3,(H,24,25)
InChIKeyNWCPGYAIRPSKJH-UHFFFAOYSA-N
XLogP5.38
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.58
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylic acid?
The IUPAC name of 3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylic acid (CID 159902262) is 3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylic acid.
What is the SMILES notation for 3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylic acid?
The canonical SMILES for 3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylic acid is CC(C)(C)[Si](C)(C)OCc1csc(C(=O)c2cn(C(=O)O)c3ccccc23)n1.
What is the InChIKey of 3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylic acid?
The InChIKey is NWCPGYAIRPSKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4SSi/c1-20(2,3)28(4,5)26-11-13-12-27-18(21-13)17(23)15-10-22(19(24)25)16-9-7-6-8-14(15)16/h6-10,12H,11H2,1-5H3,(H,24,25).
What are the key properties of 3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylic acid?
3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylic acid has a molecular weight of 416.58 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylic acid is sourced from PubChem (CID 159902262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).