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

C16H12FN3OS2 — CID 7109940

IUPAC4-ethoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine
SMILESCCOc1cccc2sc(Nc3nc4ccc(F)cc4s3)nc12
InChIInChI=1S/C16H12FN3OS2/c1-2-21-11-4-3-5-12-14(11)19-16(22-12)20-15-18-10-7-6-9(17)8-13(10)23-15/h3-8H,2H2,1H3,(H,18,19,20)
InChIKeyAOBFMELHIILOLE-UHFFFAOYSA-N
MW345.42 g/mol
LogP5.19
Rot. Bonds4

About 4-ethoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine

4-ethoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine (PubChem CID 7109940) has the molecular formula C16H12FN3OS2 and a molecular weight of 345.42 g/mol. Its IUPAC name is 4-ethoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4-ethoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine
PubChem CID7109940
Molecular FormulaC16H12FN3OS2
Molecular Weight345.42 g/mol
Exact Mass345.04
IUPAC Name4-ethoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine
SMILESCCOc1cccc2sc(Nc3nc4ccc(F)cc4s3)nc12
InChIInChI=1S/C16H12FN3OS2/c1-2-21-11-4-3-5-12-14(11)19-16(22-12)20-15-18-10-7-6-9(17)8-13(10)23-15/h3-8H,2H2,1H3,(H,18,19,20)
InChIKeyAOBFMELHIILOLE-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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Related Compounds

4-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine
CID 7109952
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluoro-1,3-benzothiazol-2-amine
CID 7109945
N-(2,6-dimethylphenyl)-6-fluoro-1,3-benzothiazol-2-amine
CID 79143552
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine
CID 7105763
N-(4-fluoro-1,3-benzothiazol-2-yl)-5,6-dimethoxy-1,3-benzothiazol-2-amine
CID 7513182
N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-fluorobenzamide
CID 867640
6-fluoro-N-(4-methoxyphenyl)-1,3-benzothiazol-2-amine
CID 7086355
N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-4-methoxy-1,3-benzothiazol-2-amine
CID 73388169
6-fluoro-N-(2-methylbutyl)-1,3-benzothiazol-2-amine
CID 79143974
2-butoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 18854016
6-fluoro-N-(6-methoxy-3-pyridinyl)-1,3-benzothiazol-2-amine
CID 79143632
N-(2-bromo-6-fluorophenyl)-6-ethoxy-1,3-benzothiazol-2-amine
CID 107601409

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine?
The IUPAC name of 4-ethoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine (CID 7109940) is 4-ethoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 4-ethoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 4-ethoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine is CCOc1cccc2sc(Nc3nc4ccc(F)cc4s3)nc12.
What is the InChIKey of 4-ethoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine?
The InChIKey is AOBFMELHIILOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3OS2/c1-2-21-11-4-3-5-12-14(11)19-16(22-12)20-15-18-10-7-6-9(17)8-13(10)23-15/h3-8H,2H2,1H3,(H,18,19,20).
What are the key properties of 4-ethoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine?
4-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 4-ethoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 7109940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).