3-[[5-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one

C15H13BrN4O2S — CID 157302813

IUPAC3-[[5-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one
SMILESO=C1NCCC1Cc1nnc(Cc2nc3ccc(Br)cc3s2)o1
InChIInChI=1S/C15H13BrN4O2S/c16-9-1-2-10-11(6-9)23-14(18-10)7-13-20-19-12(22-13)5-8-3-4-17-15(8)21/h1-2,6,8H,3-5,7H2,(H,17,21)
InChIKeyLTHCTRMSCNGAFQ-UHFFFAOYSA-N
MW393.27 g/mol
LogP2.71
Rot. Bonds4

About 3-[[5-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one

3-[[5-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one (PubChem CID 157302813) has the molecular formula C15H13BrN4O2S and a molecular weight of 393.27 g/mol. Its IUPAC name is 3-[[5-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[[5-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one
PubChem CID157302813
Molecular FormulaC15H13BrN4O2S
Molecular Weight393.27 g/mol
Exact Mass391.99
IUPAC Name3-[[5-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one
SMILESO=C1NCCC1Cc1nnc(Cc2nc3ccc(Br)cc3s2)o1
InChIInChI=1S/C15H13BrN4O2S/c16-9-1-2-10-11(6-9)23-14(18-10)7-13-20-19-12(22-13)5-8-3-4-17-15(8)21/h1-2,6,8H,3-5,7H2,(H,17,21)
InChIKeyLTHCTRMSCNGAFQ-UHFFFAOYSA-N
XLogP2.71
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one
CID 90047651
6-bromo-2-(piperidin-3-ylmethyl)-1,3-benzothiazole
CID 79533850
6-bromo-2-(1,3-thiazol-2-ylmethyl)-1,3-benzothiazole
CID 158770073
2-(azetidin-3-yl)-5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazole
CID 90047641
1-(6-bromo-1,3-benzothiazol-2-yl)propan-2-one
CID 82379286
sodium;(3S)-3-amino-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;tert-butyl 2-[(3R)-2-oxopyrrolidin-3-yl]acetate;tert-butyl 2-[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetate;hydride;hydrogen peroxide;methane;oxoboranylphosphane;3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;3-[[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;2-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-4H-1,3-oxazol-5-one;2,2,2-trifluoroethyl methanesulfonate;hydrochloride
CID 157143207
2-[5-[(6-thiophen-2-yl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetic acid
CID 70801337
2-[5-[[6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid
CID 70811696
3-(6-bromo-1,3-benzothiazol-2-yl)cyclobutan-1-one
CID 67145925
N-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine
CID 79533762
4-[[4-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 160988661
5-(6-bromo-1,3-benzothiazol-2-yl)pentanoic acid
CID 79533588

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 3-[[5-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one (CID 157302813) is 3-[[5-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 3-[[5-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 3-[[5-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one is O=C1NCCC1Cc1nnc(Cc2nc3ccc(Br)cc3s2)o1.
What is the InChIKey of 3-[[5-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one?
The InChIKey is LTHCTRMSCNGAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4O2S/c16-9-1-2-10-11(6-9)23-14(18-10)7-13-20-19-12(22-13)5-8-3-4-17-15(8)21/h1-2,6,8H,3-5,7H2,(H,17,21).
What are the key properties of 3-[[5-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one?
3-[[5-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one has a molecular weight of 393.27 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 157302813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).