tert-butyl N-(4-bromo-5,7-difluoro-1,3-benzothiazol-2-yl)carbamate

C12H11BrF2N2O2S — CID 172868672

IUPACtert-butyl N-(4-bromo-5,7-difluoro-1,3-benzothiazol-2-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1nc2c(Br)c(F)cc(F)c2s1
InChIInChI=1S/C12H11BrF2N2O2S/c1-12(2,3)19-11(18)17-10-16-8-7(13)5(14)4-6(15)9(8)20-10/h4H,1-3H3,(H,16,17,18)
InChIKeyZFKGIVUKMLVUBF-UHFFFAOYSA-N
MW365.20 g/mol
LogP4.68
Rot. Bonds1

About tert-butyl N-(4-bromo-5,7-difluoro-1,3-benzothiazol-2-yl)carbamate

tert-butyl N-(4-bromo-5,7-difluoro-1,3-benzothiazol-2-yl)carbamate (PubChem CID 172868672) has the molecular formula C12H11BrF2N2O2S and a molecular weight of 365.20 g/mol. Its IUPAC name is tert-butyl N-(4-bromo-5,7-difluoro-1,3-benzothiazol-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-bromo-5,7-difluoro-1,3-benzothiazol-2-yl)carbamate
PubChem CID172868672
Molecular FormulaC12H11BrF2N2O2S
Molecular Weight365.20 g/mol
Exact Mass363.97
IUPAC Nametert-butyl N-(4-bromo-5,7-difluoro-1,3-benzothiazol-2-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1nc2c(Br)c(F)cc(F)c2s1
InChIInChI=1S/C12H11BrF2N2O2S/c1-12(2,3)19-11(18)17-10-16-8-7(13)5(14)4-6(15)9(8)20-10/h4H,1-3H3,(H,16,17,18)
InChIKeyZFKGIVUKMLVUBF-UHFFFAOYSA-N
XLogP4.68
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.20
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(5-fluoro-4-methyl-1,3-thiazol-2-yl)carbamate
CID 45117835
ethane;methyl 4-bromo-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-6-carboxylate
CID 143810433
methyl 2-chloro-5-fluoro-6-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]pyridine-3-carboxylate
CID 156773682
[7-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]boronic acid
CID 170991937
tert-butyl N-[7-(4-chlorophenyl)-4-oxo-5H-[1,3]thiazolo[4,5-d]pyridazin-2-yl]carbamate
CID 168887179
tert-butyl N-(5-bromo-4-formyl-1,3-thiazol-2-yl)carbamate;methoxymethane
CID 143508847
tert-butyl N-(2,6-dibromo-4-pyridinyl)carbamate
CID 121232345
tert-butyl N-(5-fluoro-6-thiocyanato-1,3-benzothiazol-2-yl)carbamate
CID 86667225
tert-butyl N-[4-bromo-6-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]carbamate
CID 177330823
tert-butyl N-[2-[(2-bromo-4-fluoro-1,3-benzothiazol-6-yl)oxy]ethyl]carbamate
CID 134180779
tert-butyl N-(4-bromo-2-fluorophenyl)carbamate
CID 22736228
2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-6-carboxylic acid
CID 2756763

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-bromo-5,7-difluoro-1,3-benzothiazol-2-yl)carbamate?
The IUPAC name of tert-butyl N-(4-bromo-5,7-difluoro-1,3-benzothiazol-2-yl)carbamate (CID 172868672) is tert-butyl N-(4-bromo-5,7-difluoro-1,3-benzothiazol-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(4-bromo-5,7-difluoro-1,3-benzothiazol-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(4-bromo-5,7-difluoro-1,3-benzothiazol-2-yl)carbamate is CC(C)(C)OC(=O)Nc1nc2c(Br)c(F)cc(F)c2s1.
What is the InChIKey of tert-butyl N-(4-bromo-5,7-difluoro-1,3-benzothiazol-2-yl)carbamate?
The InChIKey is ZFKGIVUKMLVUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF2N2O2S/c1-12(2,3)19-11(18)17-10-16-8-7(13)5(14)4-6(15)9(8)20-10/h4H,1-3H3,(H,16,17,18).
What are the key properties of tert-butyl N-(4-bromo-5,7-difluoro-1,3-benzothiazol-2-yl)carbamate?
tert-butyl N-(4-bromo-5,7-difluoro-1,3-benzothiazol-2-yl)carbamate has a molecular weight of 365.20 g/mol, XLogP of 4.68, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-bromo-5,7-difluoro-1,3-benzothiazol-2-yl)carbamate is sourced from PubChem (CID 172868672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).