6-bromo-N-(3-ethyl-1-methylpyrazol-4-yl)-1,3-benzothiazol-2-amine

C13H13BrN4S — CID 107463946

IUPAC6-bromo-N-(3-ethyl-1-methylpyrazol-4-yl)-1,3-benzothiazol-2-amine
SMILESCCc1nn(C)cc1Nc1nc2ccc(Br)cc2s1
InChIInChI=1S/C13H13BrN4S/c1-3-9-11(7-18(2)17-9)16-13-15-10-5-4-8(14)6-12(10)19-13/h4-7H,3H2,1-2H3,(H,15,16)
InChIKeyNTNVQTHBUNZGIH-UHFFFAOYSA-N
MW337.25 g/mol
LogP4.10
Rot. Bonds3

About 6-bromo-N-(3-ethyl-1-methylpyrazol-4-yl)-1,3-benzothiazol-2-amine

6-bromo-N-(3-ethyl-1-methylpyrazol-4-yl)-1,3-benzothiazol-2-amine (PubChem CID 107463946) has the molecular formula C13H13BrN4S and a molecular weight of 337.25 g/mol. Its IUPAC name is 6-bromo-N-(3-ethyl-1-methylpyrazol-4-yl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-bromo-N-(3-ethyl-1-methylpyrazol-4-yl)-1,3-benzothiazol-2-amine
PubChem CID107463946
Molecular FormulaC13H13BrN4S
Molecular Weight337.25 g/mol
Exact Mass336.00
IUPAC Name6-bromo-N-(3-ethyl-1-methylpyrazol-4-yl)-1,3-benzothiazol-2-amine
SMILESCCc1nn(C)cc1Nc1nc2ccc(Br)cc2s1
InChIInChI=1S/C13H13BrN4S/c1-3-9-11(7-18(2)17-9)16-13-15-10-5-4-8(14)6-12(10)19-13/h4-7H,3H2,1-2H3,(H,15,16)
InChIKeyNTNVQTHBUNZGIH-UHFFFAOYSA-N
XLogP4.10
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.25
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-N-(3-ethyl-1-methylpyrazol-4-yl)-1,3-thiazol-2-amine
CID 107463531
6-bromo-N-(4-chloro-2-fluorophenyl)-1,3-benzothiazol-2-amine
CID 79533991
6-bromo-N-(2,5-dimethoxyphenyl)-1,3-benzothiazol-2-amine
CID 79524846
N-(4-bromo-2-ethylphenyl)-6-methoxy-1,3-benzothiazol-2-amine
CID 81288755
N-(5-bromo-2-methylphenyl)-6-chloro-1,3-benzothiazol-2-amine
CID 53414874
N-(2,5-dibromophenyl)-6-methyl-1,3-benzothiazol-2-amine
CID 79142921
6-bromo-N-(3-methylsulfanylphenyl)-1,3-benzothiazol-2-amine
CID 79534156
N-(2,4-dibromophenyl)-6-ethoxy-1,3-benzothiazol-2-amine
CID 78908770
6-bromo-N-(3-ethyl-1-methylpyrazol-4-yl)pyridin-2-amine
CID 107464291
5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-3H-1,3,4-thiadiazole-2-thione
CID 107463844
N-(6-bromo-1,3-benzothiazol-2-yl)-5,6-dimethoxy-1,3-benzothiazol-2-amine
CID 43968857
6-bromo-N-(3,5-dichlorophenyl)-1,3-benzothiazol-2-amine
CID 79532935

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(3-ethyl-1-methylpyrazol-4-yl)-1,3-benzothiazol-2-amine?
The IUPAC name of 6-bromo-N-(3-ethyl-1-methylpyrazol-4-yl)-1,3-benzothiazol-2-amine (CID 107463946) is 6-bromo-N-(3-ethyl-1-methylpyrazol-4-yl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-bromo-N-(3-ethyl-1-methylpyrazol-4-yl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-bromo-N-(3-ethyl-1-methylpyrazol-4-yl)-1,3-benzothiazol-2-amine is CCc1nn(C)cc1Nc1nc2ccc(Br)cc2s1.
What is the InChIKey of 6-bromo-N-(3-ethyl-1-methylpyrazol-4-yl)-1,3-benzothiazol-2-amine?
The InChIKey is NTNVQTHBUNZGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4S/c1-3-9-11(7-18(2)17-9)16-13-15-10-5-4-8(14)6-12(10)19-13/h4-7H,3H2,1-2H3,(H,15,16).
What are the key properties of 6-bromo-N-(3-ethyl-1-methylpyrazol-4-yl)-1,3-benzothiazol-2-amine?
6-bromo-N-(3-ethyl-1-methylpyrazol-4-yl)-1,3-benzothiazol-2-amine has a molecular weight of 337.25 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(3-ethyl-1-methylpyrazol-4-yl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 107463946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).