6-bromo-N-[(3-methyl-2-pyridinyl)methyl]-1,3-benzothiazol-2-amine

C14H12BrN3S — CID 79528692

IUPAC6-bromo-N-[(3-methyl-2-pyridinyl)methyl]-1,3-benzothiazol-2-amine
SMILESCc1cccnc1CNc1nc2ccc(Br)cc2s1
InChIInChI=1S/C14H12BrN3S/c1-9-3-2-6-16-12(9)8-17-14-18-11-5-4-10(15)7-13(11)19-14/h2-7H,8H2,1H3,(H,17,18)
InChIKeyXFBCVSURYLWADO-UHFFFAOYSA-N
MW334.24 g/mol
LogP4.37
Rot. Bonds3

About 6-bromo-N-[(3-methyl-2-pyridinyl)methyl]-1,3-benzothiazol-2-amine

6-bromo-N-[(3-methyl-2-pyridinyl)methyl]-1,3-benzothiazol-2-amine (PubChem CID 79528692) has the molecular formula C14H12BrN3S and a molecular weight of 334.24 g/mol. Its IUPAC name is 6-bromo-N-[(3-methyl-2-pyridinyl)methyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-bromo-N-[(3-methyl-2-pyridinyl)methyl]-1,3-benzothiazol-2-amine
PubChem CID79528692
Molecular FormulaC14H12BrN3S
Molecular Weight334.24 g/mol
Exact Mass332.99
IUPAC Name6-bromo-N-[(3-methyl-2-pyridinyl)methyl]-1,3-benzothiazol-2-amine
SMILESCc1cccnc1CNc1nc2ccc(Br)cc2s1
InChIInChI=1S/C14H12BrN3S/c1-9-3-2-6-16-12(9)8-17-14-18-11-5-4-10(15)7-13(11)19-14/h2-7H,8H2,1H3,(H,17,18)
InChIKeyXFBCVSURYLWADO-UHFFFAOYSA-N
XLogP4.37
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(3-methyl-2-pyridinyl)methyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-bromo-N-[(3-methyl-2-pyridinyl)methyl]-1,3-benzothiazol-2-amine (CID 79528692) is 6-bromo-N-[(3-methyl-2-pyridinyl)methyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-bromo-N-[(3-methyl-2-pyridinyl)methyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-bromo-N-[(3-methyl-2-pyridinyl)methyl]-1,3-benzothiazol-2-amine is Cc1cccnc1CNc1nc2ccc(Br)cc2s1.
What is the InChIKey of 6-bromo-N-[(3-methyl-2-pyridinyl)methyl]-1,3-benzothiazol-2-amine?
The InChIKey is XFBCVSURYLWADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3S/c1-9-3-2-6-16-12(9)8-17-14-18-11-5-4-10(15)7-13(11)19-14/h2-7H,8H2,1H3,(H,17,18).
What are the key properties of 6-bromo-N-[(3-methyl-2-pyridinyl)methyl]-1,3-benzothiazol-2-amine?
6-bromo-N-[(3-methyl-2-pyridinyl)methyl]-1,3-benzothiazol-2-amine has a molecular weight of 334.24 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(3-methyl-2-pyridinyl)methyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 79528692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).