N-[2-(1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-5-bromothiophene-2-carboxamide

C16H11BrN4OS2 — CID 27378363

IUPACN-[2-(1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-5-bromothiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2ccc(Br)s2)n(-c2nc3ccccc3s2)n1
InChIInChI=1S/C16H11BrN4OS2/c1-9-8-14(19-15(22)12-6-7-13(17)23-12)21(20-9)16-18-10-4-2-3-5-11(10)24-16/h2-8H,1H3,(H,19,22)
InChIKeyWGHFUOVQXXUYQY-UHFFFAOYSA-N
MW419.33 g/mol
LogP4.87
Rot. Bonds3

About N-[2-(1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-5-bromothiophene-2-carboxamide

N-[2-(1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-5-bromothiophene-2-carboxamide (PubChem CID 27378363) has the molecular formula C16H11BrN4OS2 and a molecular weight of 419.33 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-5-bromothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-5-bromothiophene-2-carboxamide
PubChem CID27378363
Molecular FormulaC16H11BrN4OS2
Molecular Weight419.33 g/mol
Exact Mass417.96
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-5-bromothiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2ccc(Br)s2)n(-c2nc3ccccc3s2)n1
InChIInChI=1S/C16H11BrN4OS2/c1-9-8-14(19-15(22)12-6-7-13(17)23-12)21(20-9)16-18-10-4-2-3-5-11(10)24-16/h2-8H,1H3,(H,19,22)
InChIKeyWGHFUOVQXXUYQY-UHFFFAOYSA-N
XLogP4.87
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.33
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2-chlorobenzamide
CID 2381036
N-[2-(1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2-methoxybenzamide
CID 2333943
N-[2-(1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-4-(dimethylsulfamoyl)benzamide
CID 27378391
N-[2-(1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 27378367
N-[2-(1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2-[(3S)-3-methylpiperidin-1-yl]acetamide
CID 2336006
2-fluoro-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]benzamide
CID 27378406
2-(1,3-benzothiazol-2-yl)-N-(4-methoxyphenyl)-5-methylpyrazol-3-amine
CID 2421626
5-bromo-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]thiophene-2-carboxamide
CID 47785354
(Z)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2,3-diphenylprop-2-enamide
CID 108755058
N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2,3-dimethylquinoxaline-6-carboxamide
CID 108755100
N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-5-bromothiophene-2-carboxamide
CID 51963667
N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2-phenylimidazo[1,2-a]pyridine-7-carboxamide
CID 108810627

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-5-bromothiophene-2-carboxamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-5-bromothiophene-2-carboxamide (CID 27378363) is N-[2-(1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-5-bromothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-5-bromothiophene-2-carboxamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-5-bromothiophene-2-carboxamide is Cc1cc(NC(=O)c2ccc(Br)s2)n(-c2nc3ccccc3s2)n1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-5-bromothiophene-2-carboxamide?
The InChIKey is WGHFUOVQXXUYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN4OS2/c1-9-8-14(19-15(22)12-6-7-13(17)23-12)21(20-9)16-18-10-4-2-3-5-11(10)24-16/h2-8H,1H3,(H,19,22).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-5-bromothiophene-2-carboxamide?
N-[2-(1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-5-bromothiophene-2-carboxamide has a molecular weight of 419.33 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-5-bromothiophene-2-carboxamide is sourced from PubChem (CID 27378363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).