tert-butyl N-[(5-bromo-1,3-benzothiazol-2-yl)methyl]carbamate

C13H15BrN2O2S — CID 135336645

IUPACtert-butyl N-[(5-bromo-1,3-benzothiazol-2-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1nc2cc(Br)ccc2s1
InChIInChI=1S/C13H15BrN2O2S/c1-13(2,3)18-12(17)15-7-11-16-9-6-8(14)4-5-10(9)19-11/h4-6H,7H2,1-3H3,(H,15,17)
InChIKeyCFBMTUOHHGVUIR-UHFFFAOYSA-N
MW343.25 g/mol
LogP4.08
Rot. Bonds2

About tert-butyl N-[(5-bromo-1,3-benzothiazol-2-yl)methyl]carbamate

tert-butyl N-[(5-bromo-1,3-benzothiazol-2-yl)methyl]carbamate (PubChem CID 135336645) has the molecular formula C13H15BrN2O2S and a molecular weight of 343.25 g/mol. Its IUPAC name is tert-butyl N-[(5-bromo-1,3-benzothiazol-2-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5-bromo-1,3-benzothiazol-2-yl)methyl]carbamate
PubChem CID135336645
Molecular FormulaC13H15BrN2O2S
Molecular Weight343.25 g/mol
Exact Mass342.00
IUPAC Nametert-butyl N-[(5-bromo-1,3-benzothiazol-2-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1nc2cc(Br)ccc2s1
InChIInChI=1S/C13H15BrN2O2S/c1-13(2,3)18-12(17)15-7-11-16-9-6-8(14)4-5-10(9)19-11/h4-6H,7H2,1-3H3,(H,15,17)
InChIKeyCFBMTUOHHGVUIR-UHFFFAOYSA-N
XLogP4.08
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5-bromo-1,3-benzothiazol-2-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(5-bromo-1,3-benzothiazol-2-yl)methyl]carbamate (CID 135336645) is tert-butyl N-[(5-bromo-1,3-benzothiazol-2-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5-bromo-1,3-benzothiazol-2-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(5-bromo-1,3-benzothiazol-2-yl)methyl]carbamate is CC(C)(C)OC(=O)NCc1nc2cc(Br)ccc2s1.
What is the InChIKey of tert-butyl N-[(5-bromo-1,3-benzothiazol-2-yl)methyl]carbamate?
The InChIKey is CFBMTUOHHGVUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2S/c1-13(2,3)18-12(17)15-7-11-16-9-6-8(14)4-5-10(9)19-11/h4-6H,7H2,1-3H3,(H,15,17).
What are the key properties of tert-butyl N-[(5-bromo-1,3-benzothiazol-2-yl)methyl]carbamate?
tert-butyl N-[(5-bromo-1,3-benzothiazol-2-yl)methyl]carbamate has a molecular weight of 343.25 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5-bromo-1,3-benzothiazol-2-yl)methyl]carbamate is sourced from PubChem (CID 135336645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).