3-[(6-fluoro-1,3-benzothiazol-2-yl)methoxy]aniline

C14H11FN2OS — CID 79148962

IUPAC3-[(6-fluoro-1,3-benzothiazol-2-yl)methoxy]aniline
SMILESNc1cccc(OCc2nc3ccc(F)cc3s2)c1
InChIInChI=1S/C14H11FN2OS/c15-9-4-5-12-13(6-9)19-14(17-12)8-18-11-3-1-2-10(16)7-11/h1-7H,8,16H2
InChIKeyJQVVOFDDXYXORV-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.60
Rot. Bonds3

About 3-[(6-fluoro-1,3-benzothiazol-2-yl)methoxy]aniline

3-[(6-fluoro-1,3-benzothiazol-2-yl)methoxy]aniline (PubChem CID 79148962) has the molecular formula C14H11FN2OS and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-[(6-fluoro-1,3-benzothiazol-2-yl)methoxy]aniline.

Molecular Properties

Compound Name3-[(6-fluoro-1,3-benzothiazol-2-yl)methoxy]aniline
PubChem CID79148962
Molecular FormulaC14H11FN2OS
Molecular Weight274.32 g/mol
Exact Mass274.06
IUPAC Name3-[(6-fluoro-1,3-benzothiazol-2-yl)methoxy]aniline
SMILESNc1cccc(OCc2nc3ccc(F)cc3s2)c1
InChIInChI=1S/C14H11FN2OS/c15-9-4-5-12-13(6-9)19-14(17-12)8-18-11-3-1-2-10(16)7-11/h1-7H,8,16H2
InChIKeyJQVVOFDDXYXORV-UHFFFAOYSA-N
XLogP3.60
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]aniline
CID 79147705
3-([1,3]thiazolo[5,4-b]pyridin-2-ylmethoxy)aniline
CID 65336796
2-[(3-iodophenoxy)methyl]-1,3-benzothiazole
CID 113218110
2-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]anilino]acetaldehyde
CID 173352136
6-[(4-fluorophenyl)methoxy]-1,3-benzothiazol-2-amine
CID 17244955
3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]aniline
CID 65345782
1-[3-(1,3-benzothiazol-2-ylmethoxy)phenyl]ethanamine
CID 104630920
3-(6-fluoro-1,3-benzothiazol-2-yl)propan-1-amine
CID 39106695
2-[3-[3-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]phenyl]phenyl]acetic acid
CID 10411141
6-fluoro-1,3-benzothiazol-2-amine;hydrobromide
CID 139217681
N-[3-(1,3-benzothiazol-2-ylmethoxy)phenyl]acetamide
CID 7698043
2-[[4-[amino-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]phenyl]methyl]phenyl]methyl]benzene-1,3-dicarboxylic acid
CID 174360317

Frequently Asked Questions

What is the IUPAC name of 3-[(6-fluoro-1,3-benzothiazol-2-yl)methoxy]aniline?
The IUPAC name of 3-[(6-fluoro-1,3-benzothiazol-2-yl)methoxy]aniline (CID 79148962) is 3-[(6-fluoro-1,3-benzothiazol-2-yl)methoxy]aniline.
What is the SMILES notation for 3-[(6-fluoro-1,3-benzothiazol-2-yl)methoxy]aniline?
The canonical SMILES for 3-[(6-fluoro-1,3-benzothiazol-2-yl)methoxy]aniline is Nc1cccc(OCc2nc3ccc(F)cc3s2)c1.
What is the InChIKey of 3-[(6-fluoro-1,3-benzothiazol-2-yl)methoxy]aniline?
The InChIKey is JQVVOFDDXYXORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2OS/c15-9-4-5-12-13(6-9)19-14(17-12)8-18-11-3-1-2-10(16)7-11/h1-7H,8,16H2.
What are the key properties of 3-[(6-fluoro-1,3-benzothiazol-2-yl)methoxy]aniline?
3-[(6-fluoro-1,3-benzothiazol-2-yl)methoxy]aniline has a molecular weight of 274.32 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-fluoro-1,3-benzothiazol-2-yl)methoxy]aniline is sourced from PubChem (CID 79148962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).