methyl 2-[3-[6-[tert-butyl(dimethyl)silyl]oxyimidazo[2,1-b][1,3]benzothiazol-2-yl]propanoylamino]cyclopentene-1-carboxylate

C25H33N3O4SSi — CID 58775715

IUPACmethyl 2-[3-[6-[tert-butyl(dimethyl)silyl]oxyimidazo[2,1-b][1,3]benzothiazol-2-yl]propanoylamino]cyclopentene-1-carboxylate
SMILESCOC(=O)C1=C(NC(=O)CCc2cn3c(n2)sc2cc(O[Si](C)(C)C(C)(C)C)ccc23)CCC1
InChIInChI=1S/C25H33N3O4SSi/c1-25(2,3)34(5,6)32-17-11-12-20-21(14-17)33-24-26-16(15-28(20)24)10-13-22(29)27-19-9-7-8-18(19)23(30)31-4/h11-12,14-15H,7-10,13H2,1-6H3,(H,27,29)
InChIKeyCIOVKLCUZHIUDY-UHFFFAOYSA-N
MW499.71 g/mol
LogP5.59
Rot. Bonds7

About methyl 2-[3-[6-[tert-butyl(dimethyl)silyl]oxyimidazo[2,1-b][1,3]benzothiazol-2-yl]propanoylamino]cyclopentene-1-carboxylate

methyl 2-[3-[6-[tert-butyl(dimethyl)silyl]oxyimidazo[2,1-b][1,3]benzothiazol-2-yl]propanoylamino]cyclopentene-1-carboxylate (PubChem CID 58775715) has the molecular formula C25H33N3O4SSi and a molecular weight of 499.71 g/mol. Its IUPAC name is methyl 2-[3-[6-[tert-butyl(dimethyl)silyl]oxyimidazo[2,1-b][1,3]benzothiazol-2-yl]propanoylamino]cyclopentene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-[6-[tert-butyl(dimethyl)silyl]oxyimidazo[2,1-b][1,3]benzothiazol-2-yl]propanoylamino]cyclopentene-1-carboxylate
PubChem CID58775715
Molecular FormulaC25H33N3O4SSi
Molecular Weight499.71 g/mol
Exact Mass499.20
IUPAC Namemethyl 2-[3-[6-[tert-butyl(dimethyl)silyl]oxyimidazo[2,1-b][1,3]benzothiazol-2-yl]propanoylamino]cyclopentene-1-carboxylate
SMILESCOC(=O)C1=C(NC(=O)CCc2cn3c(n2)sc2cc(O[Si](C)(C)C(C)(C)C)ccc23)CCC1
InChIInChI=1S/C25H33N3O4SSi/c1-25(2,3)34(5,6)32-17-11-12-20-21(14-17)33-24-26-16(15-28(20)24)10-13-22(29)27-19-9-7-8-18(19)23(30)31-4/h11-12,14-15H,7-10,13H2,1-6H3,(H,27,29)
InChIKeyCIOVKLCUZHIUDY-UHFFFAOYSA-N
XLogP5.59
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.71
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[3-[6-[tert-butyl(dimethyl)silyl]oxyimidazo[2,1-b][1,3]benzothiazol-2-yl]propanoylamino]cyclopentene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[6-[tert-butyl(dimethyl)silyl]oxyimidazo[2,1-b][1,3]benzothiazol-2-yl]propanoylamino]cyclopentene-1-carboxylate?
The IUPAC name of methyl 2-[3-[6-[tert-butyl(dimethyl)silyl]oxyimidazo[2,1-b][1,3]benzothiazol-2-yl]propanoylamino]cyclopentene-1-carboxylate (CID 58775715) is methyl 2-[3-[6-[tert-butyl(dimethyl)silyl]oxyimidazo[2,1-b][1,3]benzothiazol-2-yl]propanoylamino]cyclopentene-1-carboxylate.
What is the SMILES notation for methyl 2-[3-[6-[tert-butyl(dimethyl)silyl]oxyimidazo[2,1-b][1,3]benzothiazol-2-yl]propanoylamino]cyclopentene-1-carboxylate?
The canonical SMILES for methyl 2-[3-[6-[tert-butyl(dimethyl)silyl]oxyimidazo[2,1-b][1,3]benzothiazol-2-yl]propanoylamino]cyclopentene-1-carboxylate is COC(=O)C1=C(NC(=O)CCc2cn3c(n2)sc2cc(O[Si](C)(C)C(C)(C)C)ccc23)CCC1.
What is the InChIKey of methyl 2-[3-[6-[tert-butyl(dimethyl)silyl]oxyimidazo[2,1-b][1,3]benzothiazol-2-yl]propanoylamino]cyclopentene-1-carboxylate?
The InChIKey is CIOVKLCUZHIUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4SSi/c1-25(2,3)34(5,6)32-17-11-12-20-21(14-17)33-24-26-16(15-28(20)24)10-13-22(29)27-19-9-7-8-18(19)23(30)31-4/h11-12,14-15H,7-10,13H2,1-6H3,(H,27,29).
What are the key properties of methyl 2-[3-[6-[tert-butyl(dimethyl)silyl]oxyimidazo[2,1-b][1,3]benzothiazol-2-yl]propanoylamino]cyclopentene-1-carboxylate?
methyl 2-[3-[6-[tert-butyl(dimethyl)silyl]oxyimidazo[2,1-b][1,3]benzothiazol-2-yl]propanoylamino]cyclopentene-1-carboxylate has a molecular weight of 499.71 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[6-[tert-butyl(dimethyl)silyl]oxyimidazo[2,1-b][1,3]benzothiazol-2-yl]propanoylamino]cyclopentene-1-carboxylate is sourced from PubChem (CID 58775715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).