4,6-difluoro-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-benzothiazol-2-amine

C12H9F2N3S2 — CID 171705385

IUPAC4,6-difluoro-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-benzothiazol-2-amine
SMILESFc1cc(F)c2nc(NCCc3nccs3)sc2c1
InChIInChI=1S/C12H9F2N3S2/c13-7-5-8(14)11-9(6-7)19-12(17-11)16-2-1-10-15-3-4-18-10/h3-6H,1-2H2,(H,16,17)
InChIKeyCNARONZDPOGICV-UHFFFAOYSA-N
MW297.36 g/mol
LogP3.69
Rot. Bonds4

About 4,6-difluoro-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-benzothiazol-2-amine

4,6-difluoro-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-benzothiazol-2-amine (PubChem CID 171705385) has the molecular formula C12H9F2N3S2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 4,6-difluoro-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4,6-difluoro-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-benzothiazol-2-amine
PubChem CID171705385
Molecular FormulaC12H9F2N3S2
Molecular Weight297.36 g/mol
Exact Mass297.02
IUPAC Name4,6-difluoro-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-benzothiazol-2-amine
SMILESFc1cc(F)c2nc(NCCc3nccs3)sc2c1
InChIInChI=1S/C12H9F2N3S2/c13-7-5-8(14)11-9(6-7)19-12(17-11)16-2-1-10-15-3-4-18-10/h3-6H,1-2H2,(H,16,17)
InChIKeyCNARONZDPOGICV-UHFFFAOYSA-N
XLogP3.69
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 4,6-difluoro-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-benzothiazol-2-amine (CID 171705385) is 4,6-difluoro-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 4,6-difluoro-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 4,6-difluoro-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-benzothiazol-2-amine is Fc1cc(F)c2nc(NCCc3nccs3)sc2c1.
What is the InChIKey of 4,6-difluoro-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-benzothiazol-2-amine?
The InChIKey is CNARONZDPOGICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2N3S2/c13-7-5-8(14)11-9(6-7)19-12(17-11)16-2-1-10-15-3-4-18-10/h3-6H,1-2H2,(H,16,17).
What are the key properties of 4,6-difluoro-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-benzothiazol-2-amine?
4,6-difluoro-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-benzothiazol-2-amine has a molecular weight of 297.36 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 171705385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).