4-fluoro-N-(2-pyrazol-1-ylethyl)-1,3-benzothiazol-2-amine

C12H11FN4S — CID 45496459

IUPAC4-fluoro-N-(2-pyrazol-1-ylethyl)-1,3-benzothiazol-2-amine
SMILESFc1cccc2sc(NCCn3cccn3)nc12
InChIInChI=1S/C12H11FN4S/c13-9-3-1-4-10-11(9)16-12(18-10)14-6-8-17-7-2-5-15-17/h1-5,7H,6,8H2,(H,14,16)
InChIKeyWENWUUPJFXABEY-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.74
Rot. Bonds4

About 4-fluoro-N-(2-pyrazol-1-ylethyl)-1,3-benzothiazol-2-amine

4-fluoro-N-(2-pyrazol-1-ylethyl)-1,3-benzothiazol-2-amine (PubChem CID 45496459) has the molecular formula C12H11FN4S and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-fluoro-N-(2-pyrazol-1-ylethyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4-fluoro-N-(2-pyrazol-1-ylethyl)-1,3-benzothiazol-2-amine
PubChem CID45496459
Molecular FormulaC12H11FN4S
Molecular Weight262.31 g/mol
Exact Mass262.07
IUPAC Name4-fluoro-N-(2-pyrazol-1-ylethyl)-1,3-benzothiazol-2-amine
SMILESFc1cccc2sc(NCCn3cccn3)nc12
InChIInChI=1S/C12H11FN4S/c13-9-3-1-4-10-11(9)16-12(18-10)14-6-8-17-7-2-5-15-17/h1-5,7H,6,8H2,(H,14,16)
InChIKeyWENWUUPJFXABEY-UHFFFAOYSA-N
XLogP2.74
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(2-pyrazol-1-ylethyl)-1,3-benzothiazol-2-amine?
The IUPAC name of 4-fluoro-N-(2-pyrazol-1-ylethyl)-1,3-benzothiazol-2-amine (CID 45496459) is 4-fluoro-N-(2-pyrazol-1-ylethyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 4-fluoro-N-(2-pyrazol-1-ylethyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 4-fluoro-N-(2-pyrazol-1-ylethyl)-1,3-benzothiazol-2-amine is Fc1cccc2sc(NCCn3cccn3)nc12.
What is the InChIKey of 4-fluoro-N-(2-pyrazol-1-ylethyl)-1,3-benzothiazol-2-amine?
The InChIKey is WENWUUPJFXABEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4S/c13-9-3-1-4-10-11(9)16-12(18-10)14-6-8-17-7-2-5-15-17/h1-5,7H,6,8H2,(H,14,16).
What are the key properties of 4-fluoro-N-(2-pyrazol-1-ylethyl)-1,3-benzothiazol-2-amine?
4-fluoro-N-(2-pyrazol-1-ylethyl)-1,3-benzothiazol-2-amine has a molecular weight of 262.31 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(2-pyrazol-1-ylethyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 45496459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).