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

C12H11FN4S — CID 45496460

IUPAC6-fluoro-N-(2-pyrazol-1-ylethyl)-1,3-benzothiazol-2-amine
SMILESFc1ccc2nc(NCCn3cccn3)sc2c1
InChIInChI=1S/C12H11FN4S/c13-9-2-3-10-11(8-9)18-12(16-10)14-5-7-17-6-1-4-15-17/h1-4,6,8H,5,7H2,(H,14,16)
InChIKeyBLLWDNGXXJJNNN-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.74
Rot. Bonds4

About 6-fluoro-N-(2-pyrazol-1-ylethyl)-1,3-benzothiazol-2-amine

6-fluoro-N-(2-pyrazol-1-ylethyl)-1,3-benzothiazol-2-amine (PubChem CID 45496460) has the molecular formula C12H11FN4S and a molecular weight of 262.31 g/mol. Its IUPAC name is 6-fluoro-N-(2-pyrazol-1-ylethyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-fluoro-N-(2-pyrazol-1-ylethyl)-1,3-benzothiazol-2-amine
PubChem CID45496460
Molecular FormulaC12H11FN4S
Molecular Weight262.31 g/mol
Exact Mass262.07
IUPAC Name6-fluoro-N-(2-pyrazol-1-ylethyl)-1,3-benzothiazol-2-amine
SMILESFc1ccc2nc(NCCn3cccn3)sc2c1
InChIInChI=1S/C12H11FN4S/c13-9-2-3-10-11(8-9)18-12(16-10)14-5-7-17-6-1-4-15-17/h1-4,6,8H,5,7H2,(H,14,16)
InChIKeyBLLWDNGXXJJNNN-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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Related Compounds

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CID 6539203
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CID 9964472
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CID 11776592
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CID 392783
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CID 941737
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CID 1380912
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CID 7086341
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CID 44448073
CID 44448073

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-(2-pyrazol-1-ylethyl)-1,3-benzothiazol-2-amine?
The IUPAC name of 6-fluoro-N-(2-pyrazol-1-ylethyl)-1,3-benzothiazol-2-amine (CID 45496460) is 6-fluoro-N-(2-pyrazol-1-ylethyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-fluoro-N-(2-pyrazol-1-ylethyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-fluoro-N-(2-pyrazol-1-ylethyl)-1,3-benzothiazol-2-amine is Fc1ccc2nc(NCCn3cccn3)sc2c1.
What is the InChIKey of 6-fluoro-N-(2-pyrazol-1-ylethyl)-1,3-benzothiazol-2-amine?
The InChIKey is BLLWDNGXXJJNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4S/c13-9-2-3-10-11(8-9)18-12(16-10)14-5-7-17-6-1-4-15-17/h1-4,6,8H,5,7H2,(H,14,16).
What are the key properties of 6-fluoro-N-(2-pyrazol-1-ylethyl)-1,3-benzothiazol-2-amine?
6-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 6-fluoro-N-(2-pyrazol-1-ylethyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 45496460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).