2-(6-tert-butyl-4-dimethylsilyloxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid

C19H26N2O3S2Si — CID 131726771

IUPAC2-(6-tert-butyl-4-dimethylsilyloxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid
SMILESC[SiH](C)Oc1cc(C(C)(C)C)cc2sc(C3=NC(C(=O)O)C(C)(C)S3)nc12
InChIInChI=1S/C19H26N2O3S2Si/c1-18(2,3)10-8-11(24-27(6)7)13-12(9-10)25-15(20-13)16-21-14(17(22)23)19(4,5)26-16/h8-9,14,27H,1-7H3,(H,22,23)
InChIKeyQGBWUPQXYWNNPF-UHFFFAOYSA-N
MW422.65 g/mol
LogP4.68
Rot. Bonds4

About 2-(6-tert-butyl-4-dimethylsilyloxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid

2-(6-tert-butyl-4-dimethylsilyloxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid (PubChem CID 131726771) has the molecular formula C19H26N2O3S2Si and a molecular weight of 422.65 g/mol. Its IUPAC name is 2-(6-tert-butyl-4-dimethylsilyloxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(6-tert-butyl-4-dimethylsilyloxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid
PubChem CID131726771
Molecular FormulaC19H26N2O3S2Si
Molecular Weight422.65 g/mol
Exact Mass422.12
IUPAC Name2-(6-tert-butyl-4-dimethylsilyloxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid
SMILESC[SiH](C)Oc1cc(C(C)(C)C)cc2sc(C3=NC(C(=O)O)C(C)(C)S3)nc12
InChIInChI=1S/C19H26N2O3S2Si/c1-18(2,3)10-8-11(24-27(6)7)13-12(9-10)25-15(20-13)16-21-14(17(22)23)19(4,5)26-16/h8-9,14,27H,1-7H3,(H,22,23)
InChIKeyQGBWUPQXYWNNPF-UHFFFAOYSA-N
XLogP4.68
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.65
LogP ≤ 54.68
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 2-(6-tert-butyl-4-dimethylsilyloxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(6-tert-butyl-4-dimethylsilyloxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid (CID 131726771) is 2-(6-tert-butyl-4-dimethylsilyloxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(6-tert-butyl-4-dimethylsilyloxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(6-tert-butyl-4-dimethylsilyloxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid is C[SiH](C)Oc1cc(C(C)(C)C)cc2sc(C3=NC(C(=O)O)C(C)(C)S3)nc12.
What is the InChIKey of 2-(6-tert-butyl-4-dimethylsilyloxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid?
The InChIKey is QGBWUPQXYWNNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3S2Si/c1-18(2,3)10-8-11(24-27(6)7)13-12(9-10)25-15(20-13)16-21-14(17(22)23)19(4,5)26-16/h8-9,14,27H,1-7H3,(H,22,23).
What are the key properties of 2-(6-tert-butyl-4-dimethylsilyloxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid?
2-(6-tert-butyl-4-dimethylsilyloxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid has a molecular weight of 422.65 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-tert-butyl-4-dimethylsilyloxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 131726771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).