tert-butyl N-[2-(4-bromo-6-methyl-1,3-benzothiazol-2-yl)propan-2-yl]carbamate

C16H21BrN2O2S — CID 178049081

IUPACtert-butyl N-[2-(4-bromo-6-methyl-1,3-benzothiazol-2-yl)propan-2-yl]carbamate
SMILESCc1cc(Br)c2nc(C(C)(C)NC(=O)OC(C)(C)C)sc2c1
InChIInChI=1S/C16H21BrN2O2S/c1-9-7-10(17)12-11(8-9)22-13(18-12)16(5,6)19-14(20)21-15(2,3)4/h7-8H,1-6H3,(H,19,20)
InChIKeyBCBFGAGCPFWYLK-UHFFFAOYSA-N
MW385.33 g/mol
LogP5.13
Rot. Bonds2

About tert-butyl N-[2-(4-bromo-6-methyl-1,3-benzothiazol-2-yl)propan-2-yl]carbamate

tert-butyl N-[2-(4-bromo-6-methyl-1,3-benzothiazol-2-yl)propan-2-yl]carbamate (PubChem CID 178049081) has the molecular formula C16H21BrN2O2S and a molecular weight of 385.33 g/mol. Its IUPAC name is tert-butyl N-[2-(4-bromo-6-methyl-1,3-benzothiazol-2-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-bromo-6-methyl-1,3-benzothiazol-2-yl)propan-2-yl]carbamate
PubChem CID178049081
Molecular FormulaC16H21BrN2O2S
Molecular Weight385.33 g/mol
Exact Mass384.05
IUPAC Nametert-butyl N-[2-(4-bromo-6-methyl-1,3-benzothiazol-2-yl)propan-2-yl]carbamate
SMILESCc1cc(Br)c2nc(C(C)(C)NC(=O)OC(C)(C)C)sc2c1
InChIInChI=1S/C16H21BrN2O2S/c1-9-7-10(17)12-11(8-9)22-13(18-12)16(5,6)19-14(20)21-15(2,3)4/h7-8H,1-6H3,(H,19,20)
InChIKeyBCBFGAGCPFWYLK-UHFFFAOYSA-N
XLogP5.13
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.33
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(2,6-dibromo-4-methylphenyl)carbamate
CID 65143138
tert-butyl N-[2-[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]propan-2-yl]carbamate
CID 71846851
2-(4-bromo-6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 178049407
4-bromo-2-tert-butyl-6-methoxy-1,3-benzothiazole
CID 146163543
tert-butyl N-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 123753749
tert-butyl N-[2-[(2-bromo-4-fluoro-1,3-benzothiazol-6-yl)oxy]ethyl]carbamate
CID 134180779
tert-butyl N-(3,5-dimethylphenyl)carbamate;ethane
CID 143766104
tert-butyl N-(4,5-dimethylthiophen-2-yl)carbamate
CID 71755375
tert-butyl N-[4-bromo-6-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]carbamate
CID 177330823
tert-butyl N-(4-bromo-5,7-difluoro-1,3-benzothiazol-2-yl)carbamate
CID 172868672
1-(4-bromo-6-methyl-1,3-benzothiazol-2-yl)ethanamine
CID 84641537
(2R)-2-(5-bromothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 91927821

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-bromo-6-methyl-1,3-benzothiazol-2-yl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-bromo-6-methyl-1,3-benzothiazol-2-yl)propan-2-yl]carbamate (CID 178049081) is tert-butyl N-[2-(4-bromo-6-methyl-1,3-benzothiazol-2-yl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-bromo-6-methyl-1,3-benzothiazol-2-yl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-bromo-6-methyl-1,3-benzothiazol-2-yl)propan-2-yl]carbamate is Cc1cc(Br)c2nc(C(C)(C)NC(=O)OC(C)(C)C)sc2c1.
What is the InChIKey of tert-butyl N-[2-(4-bromo-6-methyl-1,3-benzothiazol-2-yl)propan-2-yl]carbamate?
The InChIKey is BCBFGAGCPFWYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2S/c1-9-7-10(17)12-11(8-9)22-13(18-12)16(5,6)19-14(20)21-15(2,3)4/h7-8H,1-6H3,(H,19,20).
What are the key properties of tert-butyl N-[2-(4-bromo-6-methyl-1,3-benzothiazol-2-yl)propan-2-yl]carbamate?
tert-butyl N-[2-(4-bromo-6-methyl-1,3-benzothiazol-2-yl)propan-2-yl]carbamate has a molecular weight of 385.33 g/mol, XLogP of 5.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-bromo-6-methyl-1,3-benzothiazol-2-yl)propan-2-yl]carbamate is sourced from PubChem (CID 178049081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).