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

C18H17BrN4O3S — CID 177330823

IUPACtert-butyl N-[4-bromo-6-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc2c(Br)cc(C(=O)Nc3cccnc3)cc2s1
InChIInChI=1S/C18H17BrN4O3S/c1-18(2,3)26-17(25)23-16-22-14-12(19)7-10(8-13(14)27-16)15(24)21-11-5-4-6-20-9-11/h4-9H,1-3H3,(H,21,24)(H,22,23,25)
InChIKeyXRTOUIIPWVYKPE-UHFFFAOYSA-N
MW449.33 g/mol
LogP5.05
Rot. Bonds3

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

tert-butyl N-[4-bromo-6-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]carbamate (PubChem CID 177330823) has the molecular formula C18H17BrN4O3S and a molecular weight of 449.33 g/mol. Its IUPAC name is tert-butyl N-[4-bromo-6-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-bromo-6-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]carbamate
PubChem CID177330823
Molecular FormulaC18H17BrN4O3S
Molecular Weight449.33 g/mol
Exact Mass448.02
IUPAC Nametert-butyl N-[4-bromo-6-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc2c(Br)cc(C(=O)Nc3cccnc3)cc2s1
InChIInChI=1S/C18H17BrN4O3S/c1-18(2,3)26-17(25)23-16-22-14-12(19)7-10(8-13(14)27-16)15(24)21-11-5-4-6-20-9-11/h4-9H,1-3H3,(H,21,24)(H,22,23,25)
InChIKeyXRTOUIIPWVYKPE-UHFFFAOYSA-N
XLogP5.05
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.33
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[6-[(3-bromo-4-pyridinyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate
CID 57412036
4-bromo-3,5-dimethoxy-N-pyridin-3-ylbenzamide
CID 27165075
2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-6-carboxylic acid
CID 2756763
4-tert-butyl-N-pyridin-3-ylbenzamide
CID 676176
tert-butyl N-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)phenyl]carbamate
CID 67026126
tert-butyl N-(4-bromo-5,7-difluoro-1,3-benzothiazol-2-yl)carbamate
CID 172868672
2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1,3-benzothiazole-6-carboxylic acid
CID 89063864
2-chloro-6-methyl-N-pyridin-3-ylpyridine-4-carboxamide
CID 10192785
tert-butyl N-[6-[(4-methoxynaphthalen-2-yl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate
CID 57248483
ethane;methyl 4-bromo-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-6-carboxylate
CID 143810433
tert-butyl N-[7-(pyridin-3-ylcarbamoyl)-1,2,3,4-tetrahydropyrazino[1,2-a]indole-3-carbonyl]carbamate
CID 68506758
1-N,3-N-dipyridin-3-ylbenzene-1,3-dicarboxamide
CID 679756

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-bromo-6-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-bromo-6-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]carbamate (CID 177330823) is tert-butyl N-[4-bromo-6-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-bromo-6-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-bromo-6-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1nc2c(Br)cc(C(=O)Nc3cccnc3)cc2s1.
What is the InChIKey of tert-butyl N-[4-bromo-6-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]carbamate?
The InChIKey is XRTOUIIPWVYKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O3S/c1-18(2,3)26-17(25)23-16-22-14-12(19)7-10(8-13(14)27-16)15(24)21-11-5-4-6-20-9-11/h4-9H,1-3H3,(H,21,24)(H,22,23,25).
What are the key properties of tert-butyl N-[4-bromo-6-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]carbamate?
tert-butyl N-[4-bromo-6-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]carbamate has a molecular weight of 449.33 g/mol, XLogP of 5.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-bromo-6-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]carbamate is sourced from PubChem (CID 177330823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).