2-(3-bromo-4-pyridinyl)-1,3-benzothiazole

C12H7BrN2S — CID 145026015

IUPAC2-(3-bromo-4-pyridinyl)-1,3-benzothiazole
SMILESBrc1cnccc1-c1nc2ccccc2s1
InChIInChI=1S/C12H7BrN2S/c13-9-7-14-6-5-8(9)12-15-10-3-1-2-4-11(10)16-12/h1-7H
InChIKeyXOSXYOJHSXTHSZ-UHFFFAOYSA-N
MW291.17 g/mol
LogP4.12
Rot. Bonds1

About 2-(3-bromo-4-pyridinyl)-1,3-benzothiazole

2-(3-bromo-4-pyridinyl)-1,3-benzothiazole (PubChem CID 145026015) has the molecular formula C12H7BrN2S and a molecular weight of 291.17 g/mol. Its IUPAC name is 2-(3-bromo-4-pyridinyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(3-bromo-4-pyridinyl)-1,3-benzothiazole
PubChem CID145026015
Molecular FormulaC12H7BrN2S
Molecular Weight291.17 g/mol
Exact Mass289.95
IUPAC Name2-(3-bromo-4-pyridinyl)-1,3-benzothiazole
SMILESBrc1cnccc1-c1nc2ccccc2s1
InChIInChI=1S/C12H7BrN2S/c13-9-7-14-6-5-8(9)12-15-10-3-1-2-4-11(10)16-12/h1-7H
InChIKeyXOSXYOJHSXTHSZ-UHFFFAOYSA-N
XLogP4.12
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.17
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-fluoro-4-pyridinyl)-1,3-benzothiazole
CID 118450393
2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazole
CID 69499454
3-(1,3-benzothiazol-2-yl)-4-bromoaniline
CID 113281149
2-naphthalen-1-yl-[1,3]thiazolo[4,5-c]pyridine
CID 170404340
dizinc;tetrakis(2-(1,3-benzothiazol-2-yl)phenolate)
CID 139119825
2-(2,6-dibromo-3-chlorophenyl)-1,3-benzothiazole
CID 122398341
2-(3,5-dipyridin-3-ylphenyl)-1,3-benzothiazole
CID 58480092
2-[3-(1,3-benzothiazol-2-yl)-5-bromophenyl]-1,3-benzothiazole
CID 139449990
2-(2-methylquinolin-3-yl)-1,3-benzothiazole
CID 163587218
4-[2-(1,3-benzothiazol-2-yl)phenyl]-1H-pyrazol-5-amine
CID 117472108
2-(3-bromo-4-pyridinyl)-5-iodo-1,3,4-thiadiazole
CID 131092023
2-[2-(trifluoromethyl)phenyl]-1,3-benzothiazole
CID 1214783

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-pyridinyl)-1,3-benzothiazole?
The IUPAC name of 2-(3-bromo-4-pyridinyl)-1,3-benzothiazole (CID 145026015) is 2-(3-bromo-4-pyridinyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(3-bromo-4-pyridinyl)-1,3-benzothiazole?
The canonical SMILES for 2-(3-bromo-4-pyridinyl)-1,3-benzothiazole is Brc1cnccc1-c1nc2ccccc2s1.
What is the InChIKey of 2-(3-bromo-4-pyridinyl)-1,3-benzothiazole?
The InChIKey is XOSXYOJHSXTHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrN2S/c13-9-7-14-6-5-8(9)12-15-10-3-1-2-4-11(10)16-12/h1-7H.
What are the key properties of 2-(3-bromo-4-pyridinyl)-1,3-benzothiazole?
2-(3-bromo-4-pyridinyl)-1,3-benzothiazole has a molecular weight of 291.17 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-pyridinyl)-1,3-benzothiazole is sourced from PubChem (CID 145026015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).