N-(6-bromo-1,3-benzothiazol-2-yl)-1-ethylpyrazole-3-carboxamide

C13H11BrN4OS — CID 17168187

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-1-ethylpyrazole-3-carboxamide
SMILESCCn1ccc(C(=O)Nc2nc3ccc(Br)cc3s2)n1
InChIInChI=1S/C13H11BrN4OS/c1-2-18-6-5-10(17-18)12(19)16-13-15-9-4-3-8(14)7-11(9)20-13/h3-7H,2H2,1H3,(H,15,16,19)
InChIKeyCUMMXNRPBGJNJI-UHFFFAOYSA-N
MW351.23 g/mol
LogP3.53
Rot. Bonds3

About N-(6-bromo-1,3-benzothiazol-2-yl)-1-ethylpyrazole-3-carboxamide

N-(6-bromo-1,3-benzothiazol-2-yl)-1-ethylpyrazole-3-carboxamide (PubChem CID 17168187) has the molecular formula C13H11BrN4OS and a molecular weight of 351.23 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-1-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-1-ethylpyrazole-3-carboxamide
PubChem CID17168187
Molecular FormulaC13H11BrN4OS
Molecular Weight351.23 g/mol
Exact Mass349.98
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-1-ethylpyrazole-3-carboxamide
SMILESCCn1ccc(C(=O)Nc2nc3ccc(Br)cc3s2)n1
InChIInChI=1S/C13H11BrN4OS/c1-2-18-6-5-10(17-18)12(19)16-13-15-9-4-3-8(14)7-11(9)20-13/h3-7H,2H2,1H3,(H,15,16,19)
InChIKeyCUMMXNRPBGJNJI-UHFFFAOYSA-N
XLogP3.53
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.23
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-bromo-1,3-benzothiazol-2-yl)-2-chloroacetamide
CID 2384252
N-(3-bromophenyl)-1-ethylpyrazole-3-carboxamide
CID 6466747
1-[(4-methoxyphenoxy)methyl]-N-(6-methyl-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide
CID 4776848
1-[(4-bromopyrazol-1-yl)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]pyrazole-3-carboxamide
CID 19271862
2-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)butanamide
CID 17244664
1-[(2,6-dichlorophenoxy)methyl]-N-(6-methyl-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide
CID 17021915
5-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-2-hydroxybenzamide
CID 118657880
N-(6-bromo-1,3-benzothiazol-2-yl)hexanamide
CID 5058354
5-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-2-(hydroxymethyl)benzamide
CID 130288197
N-(6-bromo-1,3-benzothiazol-2-yl)-2,2-dimethylpropanamide
CID 4133136
N-(6-bromo-1,3-benzothiazol-2-yl)undecanamide
CID 3680692
N-(6-chloro-1,3-benzothiazol-2-yl)-1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxamide
CID 19581726

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-1-ethylpyrazole-3-carboxamide?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-1-ethylpyrazole-3-carboxamide (CID 17168187) is N-(6-bromo-1,3-benzothiazol-2-yl)-1-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-1-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-1-ethylpyrazole-3-carboxamide is CCn1ccc(C(=O)Nc2nc3ccc(Br)cc3s2)n1.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-1-ethylpyrazole-3-carboxamide?
The InChIKey is CUMMXNRPBGJNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4OS/c1-2-18-6-5-10(17-18)12(19)16-13-15-9-4-3-8(14)7-11(9)20-13/h3-7H,2H2,1H3,(H,15,16,19).
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-1-ethylpyrazole-3-carboxamide?
N-(6-bromo-1,3-benzothiazol-2-yl)-1-ethylpyrazole-3-carboxamide has a molecular weight of 351.23 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-benzothiazol-2-yl)-1-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 17168187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).