3-(1H-indazol-4-yl)-2,1-benzothiazole

C14H9N3S — CID 166359807

IUPAC3-(1H-indazol-4-yl)-2,1-benzothiazole
SMILESc1ccc2c(-c3cccc4[nH]ncc34)snc2c1
InChIInChI=1S/C14H9N3S/c1-2-6-13-10(4-1)14(18-17-13)9-5-3-7-12-11(9)8-15-16-12/h1-8H,(H,15,16)
InChIKeyCAVMMGRKWMFKKD-UHFFFAOYSA-N
MW251.31 g/mol
LogP3.84
Rot. Bonds1

About 3-(1H-indazol-4-yl)-2,1-benzothiazole

3-(1H-indazol-4-yl)-2,1-benzothiazole (PubChem CID 166359807) has the molecular formula C14H9N3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 3-(1H-indazol-4-yl)-2,1-benzothiazole.

Molecular Properties

Compound Name3-(1H-indazol-4-yl)-2,1-benzothiazole
PubChem CID166359807
Molecular FormulaC14H9N3S
Molecular Weight251.31 g/mol
Exact Mass251.05
IUPAC Name3-(1H-indazol-4-yl)-2,1-benzothiazole
SMILESc1ccc2c(-c3cccc4[nH]ncc34)snc2c1
InChIInChI=1S/C14H9N3S/c1-2-6-13-10(4-1)14(18-17-13)9-5-3-7-12-11(9)8-15-16-12/h1-8H,(H,15,16)
InChIKeyCAVMMGRKWMFKKD-UHFFFAOYSA-N
XLogP3.84
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-indazol-4-yl)-2,1-benzothiazole?
The IUPAC name of 3-(1H-indazol-4-yl)-2,1-benzothiazole (CID 166359807) is 3-(1H-indazol-4-yl)-2,1-benzothiazole.
What is the SMILES notation for 3-(1H-indazol-4-yl)-2,1-benzothiazole?
The canonical SMILES for 3-(1H-indazol-4-yl)-2,1-benzothiazole is c1ccc2c(-c3cccc4[nH]ncc34)snc2c1.
What is the InChIKey of 3-(1H-indazol-4-yl)-2,1-benzothiazole?
The InChIKey is CAVMMGRKWMFKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3S/c1-2-6-13-10(4-1)14(18-17-13)9-5-3-7-12-11(9)8-15-16-12/h1-8H,(H,15,16).
What are the key properties of 3-(1H-indazol-4-yl)-2,1-benzothiazole?
3-(1H-indazol-4-yl)-2,1-benzothiazole has a molecular weight of 251.31 g/mol, XLogP of 3.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indazol-4-yl)-2,1-benzothiazole is sourced from PubChem (CID 166359807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).