tert-butyl (2S)-2-[5-(5-bromo-1,3-thiazol-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C15H19BrN4O2S — CID 58427078

IUPACtert-butyl (2S)-2-[5-(5-bromo-1,3-thiazol-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ncc(Br)s2)[nH]1
InChIInChI=1S/C15H19BrN4O2S/c1-15(2,3)22-14(21)20-6-4-5-10(20)12-17-7-9(19-12)13-18-8-11(16)23-13/h7-8,10H,4-6H2,1-3H3,(H,17,19)/t10-/m0/s1
InChIKeyWSULMEYXYOEWHJ-JTQLQIEISA-N
MW399.31 g/mol
LogP4.37
Rot. Bonds2

About tert-butyl (2S)-2-[5-(5-bromo-1,3-thiazol-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-(5-bromo-1,3-thiazol-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 58427078) has the molecular formula C15H19BrN4O2S and a molecular weight of 399.31 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-(5-bromo-1,3-thiazol-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-(5-bromo-1,3-thiazol-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID58427078
Molecular FormulaC15H19BrN4O2S
Molecular Weight399.31 g/mol
Exact Mass398.04
IUPAC Nametert-butyl (2S)-2-[5-(5-bromo-1,3-thiazol-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ncc(Br)s2)[nH]1
InChIInChI=1S/C15H19BrN4O2S/c1-15(2,3)22-14(21)20-6-4-5-10(20)12-17-7-9(19-12)13-18-8-11(16)23-13/h7-8,10H,4-6H2,1-3H3,(H,17,19)/t10-/m0/s1
InChIKeyWSULMEYXYOEWHJ-JTQLQIEISA-N
XLogP4.37
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.31
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 155068661
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tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59611584
tert-butyl 2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
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tert-butyl 2-[5-[4-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 138469664
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CID 58310101
tert-butyl (2S)-2-[4-[5-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]thiophen-2-yl]cyclopenta-1,3-dien-1-yl]pyrrolidine-1-carboxylate
CID 58516300
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-(5-bromo-1,3-thiazol-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-(5-bromo-1,3-thiazol-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 58427078) is tert-butyl (2S)-2-[5-(5-bromo-1,3-thiazol-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-(5-bromo-1,3-thiazol-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-(5-bromo-1,3-thiazol-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ncc(Br)s2)[nH]1.
What is the InChIKey of tert-butyl (2S)-2-[5-(5-bromo-1,3-thiazol-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is WSULMEYXYOEWHJ-JTQLQIEISA-N. The full InChI is InChI=1S/C15H19BrN4O2S/c1-15(2,3)22-14(21)20-6-4-5-10(20)12-17-7-9(19-12)13-18-8-11(16)23-13/h7-8,10H,4-6H2,1-3H3,(H,17,19)/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-(5-bromo-1,3-thiazol-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-(5-bromo-1,3-thiazol-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 399.31 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-(5-bromo-1,3-thiazol-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58427078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).