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

C18H17BrN4O3S — CID 57412036

IUPACtert-butyl N-[6-[(3-bromo-4-pyridinyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc2ccc(C(=O)Nc3ccncc3Br)cc2s1
InChIInChI=1S/C18H17BrN4O3S/c1-18(2,3)26-17(25)23-16-22-13-5-4-10(8-14(13)27-16)15(24)21-12-6-7-20-9-11(12)19/h4-9H,1-3H3,(H,20,21,24)(H,22,23,25)
InChIKeyBGSDLPDVBWUDDH-UHFFFAOYSA-N
MW449.33 g/mol
LogP5.05
Rot. Bonds3

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

tert-butyl N-[6-[(3-bromo-4-pyridinyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate (PubChem CID 57412036) has the molecular formula C18H17BrN4O3S and a molecular weight of 449.33 g/mol. Its IUPAC name is tert-butyl N-[6-[(3-bromo-4-pyridinyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[(3-bromo-4-pyridinyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate
PubChem CID57412036
Molecular FormulaC18H17BrN4O3S
Molecular Weight449.33 g/mol
Exact Mass448.02
IUPAC Nametert-butyl N-[6-[(3-bromo-4-pyridinyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc2ccc(C(=O)Nc3ccncc3Br)cc2s1
InChIInChI=1S/C18H17BrN4O3S/c1-18(2,3)26-17(25)23-16-22-13-5-4-10(8-14(13)27-16)15(24)21-12-6-7-20-9-11(12)19/h4-9H,1-3H3,(H,20,21,24)(H,22,23,25)
InChIKeyBGSDLPDVBWUDDH-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

2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-6-carboxylic acid
CID 2756763
2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1,3-benzothiazole-6-carboxylic acid
CID 89063864
tert-butyl N-[4-bromo-6-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]carbamate
CID 177330823
tert-butyl N-[6-[(4-methoxynaphthalen-2-yl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate
CID 57248483
tert-butyl N-[6-(methylaminomethyl)-1,3-benzothiazol-2-yl]carbamate
CID 59588275
4-bromo-N-(3-bromo-4-pyridinyl)-3-methylbenzamide
CID 112548050
tert-butyl N-[2-[[4-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]benzoyl]amino]phenyl]carbamate
CID 58930529
N-(3-fluoro-4-pyridinyl)-2-methyl-1,3-benzothiazole-6-carboxamide
CID 57412037
tert-butyl N-[3-[(4-methoxybenzoyl)amino]-4-pyridinyl]carbamate
CID 12069537
tert-butyl N-[6-[(2-fluoro-4-pyridinyl)amino]-1,3-benzothiazol-2-yl]carbamate
CID 168973661
tert-butyl N-[6-[(2-methoxy-4-pyridinyl)amino]-1,3-benzothiazol-2-yl]carbamate
CID 168973718
tert-butyl N-[2-oxo-2-([1,3]thiazolo[4,5-c]pyridin-2-ylamino)ethyl]carbamate
CID 15593546

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[(3-bromo-4-pyridinyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[6-[(3-bromo-4-pyridinyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate (CID 57412036) is tert-butyl N-[6-[(3-bromo-4-pyridinyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[(3-bromo-4-pyridinyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-[(3-bromo-4-pyridinyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1nc2ccc(C(=O)Nc3ccncc3Br)cc2s1.
What is the InChIKey of tert-butyl N-[6-[(3-bromo-4-pyridinyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate?
The InChIKey is BGSDLPDVBWUDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O3S/c1-18(2,3)26-17(25)23-16-22-13-5-4-10(8-14(13)27-16)15(24)21-12-6-7-20-9-11(12)19/h4-9H,1-3H3,(H,20,21,24)(H,22,23,25).
What are the key properties of tert-butyl N-[6-[(3-bromo-4-pyridinyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate?
tert-butyl N-[6-[(3-bromo-4-pyridinyl)carbamoyl]-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-[6-[(3-bromo-4-pyridinyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate is sourced from PubChem (CID 57412036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).