3-(3-methylpyrazol-1-yl)-2,1-benzothiazole

C11H9N3S — CID 66356186

IUPAC3-(3-methylpyrazol-1-yl)-2,1-benzothiazole
SMILESCc1ccn(-c2snc3ccccc23)n1
InChIInChI=1S/C11H9N3S/c1-8-6-7-14(12-8)11-9-4-2-3-5-10(9)13-15-11/h2-7H,1H3
InChIKeyHUCKXMDCICRNBB-UHFFFAOYSA-N
MW215.28 g/mol
LogP2.79
Rot. Bonds1

About 3-(3-methylpyrazol-1-yl)-2,1-benzothiazole

3-(3-methylpyrazol-1-yl)-2,1-benzothiazole (PubChem CID 66356186) has the molecular formula C11H9N3S and a molecular weight of 215.28 g/mol. Its IUPAC name is 3-(3-methylpyrazol-1-yl)-2,1-benzothiazole.

Molecular Properties

Compound Name3-(3-methylpyrazol-1-yl)-2,1-benzothiazole
PubChem CID66356186
Molecular FormulaC11H9N3S
Molecular Weight215.28 g/mol
Exact Mass215.05
IUPAC Name3-(3-methylpyrazol-1-yl)-2,1-benzothiazole
SMILESCc1ccn(-c2snc3ccccc23)n1
InChIInChI=1S/C11H9N3S/c1-8-6-7-14(12-8)11-9-4-2-3-5-10(9)13-15-11/h2-7H,1H3
InChIKeyHUCKXMDCICRNBB-UHFFFAOYSA-N
XLogP2.79
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylpyrazol-1-yl)-2,1-benzothiazole?
The IUPAC name of 3-(3-methylpyrazol-1-yl)-2,1-benzothiazole (CID 66356186) is 3-(3-methylpyrazol-1-yl)-2,1-benzothiazole.
What is the SMILES notation for 3-(3-methylpyrazol-1-yl)-2,1-benzothiazole?
The canonical SMILES for 3-(3-methylpyrazol-1-yl)-2,1-benzothiazole is Cc1ccn(-c2snc3ccccc23)n1.
What is the InChIKey of 3-(3-methylpyrazol-1-yl)-2,1-benzothiazole?
The InChIKey is HUCKXMDCICRNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3S/c1-8-6-7-14(12-8)11-9-4-2-3-5-10(9)13-15-11/h2-7H,1H3.
What are the key properties of 3-(3-methylpyrazol-1-yl)-2,1-benzothiazole?
3-(3-methylpyrazol-1-yl)-2,1-benzothiazole has a molecular weight of 215.28 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylpyrazol-1-yl)-2,1-benzothiazole is sourced from PubChem (CID 66356186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).