2-[[5-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-4-yl)-4-chloro-2-(5-fluoro-2-pyridinyl)imidazol-1-yl]methoxy]ethyl-trimethylsilane

C25H32ClFN4O3SSi — CID 176706718

IUPAC2-[[5-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-4-yl)-4-chloro-2-(5-fluoro-2-pyridinyl)imidazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESCC(C)(C)N1Cc2c(-c3c(Cl)nc(-c4ccc(F)cn4)n3COCC[Si](C)(C)C)cccc2S1(=O)=O
InChIInChI=1S/C25H32ClFN4O3SSi/c1-25(2,3)31-15-19-18(8-7-9-21(19)35(31,32)33)22-23(26)29-24(20-11-10-17(27)14-28-20)30(22)16-34-12-13-36(4,5)6/h7-11,14H,12-13,15-16H2,1-6H3
InChIKeyGUPRGIDBUNLEMD-UHFFFAOYSA-N
MW551.16 g/mol
LogP6.02
Rot. Bonds7

About 2-[[5-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-4-yl)-4-chloro-2-(5-fluoro-2-pyridinyl)imidazol-1-yl]methoxy]ethyl-trimethylsilane

2-[[5-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-4-yl)-4-chloro-2-(5-fluoro-2-pyridinyl)imidazol-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 176706718) has the molecular formula C25H32ClFN4O3SSi and a molecular weight of 551.16 g/mol. Its IUPAC name is 2-[[5-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-4-yl)-4-chloro-2-(5-fluoro-2-pyridinyl)imidazol-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[5-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-4-yl)-4-chloro-2-(5-fluoro-2-pyridinyl)imidazol-1-yl]methoxy]ethyl-trimethylsilane
PubChem CID176706718
Molecular FormulaC25H32ClFN4O3SSi
Molecular Weight551.16 g/mol
Exact Mass550.16
IUPAC Name2-[[5-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-4-yl)-4-chloro-2-(5-fluoro-2-pyridinyl)imidazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESCC(C)(C)N1Cc2c(-c3c(Cl)nc(-c4ccc(F)cn4)n3COCC[Si](C)(C)C)cccc2S1(=O)=O
InChIInChI=1S/C25H32ClFN4O3SSi/c1-25(2,3)31-15-19-18(8-7-9-21(19)35(31,32)33)22-23(26)29-24(20-11-10-17(27)14-28-20)30(22)16-34-12-13-36(4,5)6/h7-11,14H,12-13,15-16H2,1-6H3
InChIKeyGUPRGIDBUNLEMD-UHFFFAOYSA-N
XLogP6.02
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.16
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-4-yl)-4-chloro-2-(5-fluoro-2-pyridinyl)imidazol-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[5-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-4-yl)-4-chloro-2-(5-fluoro-2-pyridinyl)imidazol-1-yl]methoxy]ethyl-trimethylsilane (CID 176706718) is 2-[[5-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-4-yl)-4-chloro-2-(5-fluoro-2-pyridinyl)imidazol-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[5-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-4-yl)-4-chloro-2-(5-fluoro-2-pyridinyl)imidazol-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[5-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-4-yl)-4-chloro-2-(5-fluoro-2-pyridinyl)imidazol-1-yl]methoxy]ethyl-trimethylsilane is CC(C)(C)N1Cc2c(-c3c(Cl)nc(-c4ccc(F)cn4)n3COCC[Si](C)(C)C)cccc2S1(=O)=O.
What is the InChIKey of 2-[[5-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-4-yl)-4-chloro-2-(5-fluoro-2-pyridinyl)imidazol-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is GUPRGIDBUNLEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClFN4O3SSi/c1-25(2,3)31-15-19-18(8-7-9-21(19)35(31,32)33)22-23(26)29-24(20-11-10-17(27)14-28-20)30(22)16-34-12-13-36(4,5)6/h7-11,14H,12-13,15-16H2,1-6H3.
What are the key properties of 2-[[5-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-4-yl)-4-chloro-2-(5-fluoro-2-pyridinyl)imidazol-1-yl]methoxy]ethyl-trimethylsilane?
2-[[5-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-4-yl)-4-chloro-2-(5-fluoro-2-pyridinyl)imidazol-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 551.16 g/mol, XLogP of 6.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-4-yl)-4-chloro-2-(5-fluoro-2-pyridinyl)imidazol-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 176706718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).