6-ethoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine

C16H12FN3OS2 — CID 7110033

IUPAC6-ethoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine
SMILESCCOc1ccc2nc(Nc3nc4ccc(F)cc4s3)sc2c1
InChIInChI=1S/C16H12FN3OS2/c1-2-21-10-4-6-12-14(8-10)23-16(19-12)20-15-18-11-5-3-9(17)7-13(11)22-15/h3-8H,2H2,1H3,(H,18,19,20)
InChIKeyHGOBSOUTFFCSEB-UHFFFAOYSA-N
MW345.42 g/mol
LogP5.19
Rot. Bonds4

About 6-ethoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine

6-ethoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine (PubChem CID 7110033) has the molecular formula C16H12FN3OS2 and a molecular weight of 345.42 g/mol. Its IUPAC name is 6-ethoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-ethoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine
PubChem CID7110033
Molecular FormulaC16H12FN3OS2
Molecular Weight345.42 g/mol
Exact Mass345.04
IUPAC Name6-ethoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine
SMILESCCOc1ccc2nc(Nc3nc4ccc(F)cc4s3)sc2c1
InChIInChI=1S/C16H12FN3OS2/c1-2-21-10-4-6-12-14(8-10)23-16(19-12)20-15-18-11-5-3-9(17)7-13(11)22-15/h3-8H,2H2,1H3,(H,18,19,20)
InChIKeyHGOBSOUTFFCSEB-UHFFFAOYSA-N
XLogP5.19
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.42
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine?
The IUPAC name of 6-ethoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine (CID 7110033) is 6-ethoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-ethoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-ethoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine is CCOc1ccc2nc(Nc3nc4ccc(F)cc4s3)sc2c1.
What is the InChIKey of 6-ethoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine?
The InChIKey is HGOBSOUTFFCSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3OS2/c1-2-21-10-4-6-12-14(8-10)23-16(19-12)20-15-18-11-5-3-9(17)7-13(11)22-15/h3-8H,2H2,1H3,(H,18,19,20).
What are the key properties of 6-ethoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine?
6-ethoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine has a molecular weight of 345.42 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 7110033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).