1-(5-bromo-1,3-thiazol-4-yl)-2-[5-(2-trimethylsilylethynyl)-1,3-thiazol-4-yl]ethane-1,2-diol

C13H15BrN2O2S2Si — CID 68599008

IUPAC1-(5-bromo-1,3-thiazol-4-yl)-2-[5-(2-trimethylsilylethynyl)-1,3-thiazol-4-yl]ethane-1,2-diol
SMILESC[Si](C)(C)C#Cc1scnc1C(O)C(O)c1ncsc1Br
InChIInChI=1S/C13H15BrN2O2S2Si/c1-21(2,3)5-4-8-9(15-6-19-8)11(17)12(18)10-13(14)20-7-16-10/h6-7,11-12,17-18H,1-3H3
InChIKeyABGRTYXPCLETRK-UHFFFAOYSA-N
MW403.40 g/mol
LogP3.36
Rot. Bonds3

About 1-(5-bromo-1,3-thiazol-4-yl)-2-[5-(2-trimethylsilylethynyl)-1,3-thiazol-4-yl]ethane-1,2-diol

1-(5-bromo-1,3-thiazol-4-yl)-2-[5-(2-trimethylsilylethynyl)-1,3-thiazol-4-yl]ethane-1,2-diol (PubChem CID 68599008) has the molecular formula C13H15BrN2O2S2Si and a molecular weight of 403.40 g/mol. Its IUPAC name is 1-(5-bromo-1,3-thiazol-4-yl)-2-[5-(2-trimethylsilylethynyl)-1,3-thiazol-4-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-(5-bromo-1,3-thiazol-4-yl)-2-[5-(2-trimethylsilylethynyl)-1,3-thiazol-4-yl]ethane-1,2-diol
PubChem CID68599008
Molecular FormulaC13H15BrN2O2S2Si
Molecular Weight403.40 g/mol
Exact Mass401.95
IUPAC Name1-(5-bromo-1,3-thiazol-4-yl)-2-[5-(2-trimethylsilylethynyl)-1,3-thiazol-4-yl]ethane-1,2-diol
SMILESC[Si](C)(C)C#Cc1scnc1C(O)C(O)c1ncsc1Br
InChIInChI=1S/C13H15BrN2O2S2Si/c1-21(2,3)5-4-8-9(15-6-19-8)11(17)12(18)10-13(14)20-7-16-10/h6-7,11-12,17-18H,1-3H3
InChIKeyABGRTYXPCLETRK-UHFFFAOYSA-N
XLogP3.36
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

trimethyl-[2-(4-methyl-1,3-thiazol-5-yl)ethynyl]silane
CID 59217971
2-(4-methoxy-1,3-thiazol-5-yl)ethynyl-trimethylsilane
CID 174544142
2-(3-bromothiophen-2-yl)ethynyl-trimethylsilane
CID 15339452
(5-bromo-1,3-thiazol-4-yl)-(5-ethynyl-1H-pyrazol-3-yl)methanol
CID 166560003
2-(6-bromothieno[3,2-b]thiophen-5-yl)ethynyl-trimethylsilane
CID 86100822
2-(5-bromo-1,3-thiazol-2-yl)ethynyl-trimethylsilane;trimethyl-[2-(1,3-thiazol-2-yl)ethynyl]silane
CID 161350387
trimethyl-[2-(1,3-thiazol-5-yl)ethynyl]silane
CID 67300093
1-(5-bromo-1,3-thiazol-4-yl)but-3-yn-1-one
CID 164654545
[4-(2-trimethylsilylethynyl)thiophen-2-yl]methanol
CID 177059961
2-(5-bromopyrazin-2-yl)ethynyl-trimethylsilane
CID 57497686
5-(bromomethyl)-4-propan-2-yl-1,3-thiazole
CID 59589368
4-(2-trimethylsilylethynyl)phenol
CID 10750210

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1,3-thiazol-4-yl)-2-[5-(2-trimethylsilylethynyl)-1,3-thiazol-4-yl]ethane-1,2-diol?
The IUPAC name of 1-(5-bromo-1,3-thiazol-4-yl)-2-[5-(2-trimethylsilylethynyl)-1,3-thiazol-4-yl]ethane-1,2-diol (CID 68599008) is 1-(5-bromo-1,3-thiazol-4-yl)-2-[5-(2-trimethylsilylethynyl)-1,3-thiazol-4-yl]ethane-1,2-diol.
What is the SMILES notation for 1-(5-bromo-1,3-thiazol-4-yl)-2-[5-(2-trimethylsilylethynyl)-1,3-thiazol-4-yl]ethane-1,2-diol?
The canonical SMILES for 1-(5-bromo-1,3-thiazol-4-yl)-2-[5-(2-trimethylsilylethynyl)-1,3-thiazol-4-yl]ethane-1,2-diol is C[Si](C)(C)C#Cc1scnc1C(O)C(O)c1ncsc1Br.
What is the InChIKey of 1-(5-bromo-1,3-thiazol-4-yl)-2-[5-(2-trimethylsilylethynyl)-1,3-thiazol-4-yl]ethane-1,2-diol?
The InChIKey is ABGRTYXPCLETRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2S2Si/c1-21(2,3)5-4-8-9(15-6-19-8)11(17)12(18)10-13(14)20-7-16-10/h6-7,11-12,17-18H,1-3H3.
What are the key properties of 1-(5-bromo-1,3-thiazol-4-yl)-2-[5-(2-trimethylsilylethynyl)-1,3-thiazol-4-yl]ethane-1,2-diol?
1-(5-bromo-1,3-thiazol-4-yl)-2-[5-(2-trimethylsilylethynyl)-1,3-thiazol-4-yl]ethane-1,2-diol has a molecular weight of 403.40 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1,3-thiazol-4-yl)-2-[5-(2-trimethylsilylethynyl)-1,3-thiazol-4-yl]ethane-1,2-diol is sourced from PubChem (CID 68599008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).