3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]aniline

C15H11FN2S — CID 54173344

IUPAC3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]aniline
SMILESNc1cccc(C=Cc2nc3cc(F)ccc3s2)c1
InChIInChI=1S/C15H11FN2S/c16-11-5-6-14-13(9-11)18-15(19-14)7-4-10-2-1-3-12(17)8-10/h1-9H,17H2
InChIKeyOWOAXSNHLMVMAM-UHFFFAOYSA-N
MW270.33 g/mol
LogP4.19
Rot. Bonds2

About 3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]aniline

3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]aniline (PubChem CID 54173344) has the molecular formula C15H11FN2S and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]aniline.

Molecular Properties

Compound Name3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]aniline
PubChem CID54173344
Molecular FormulaC15H11FN2S
Molecular Weight270.33 g/mol
Exact Mass270.06
IUPAC Name3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]aniline
SMILESNc1cccc(C=Cc2nc3cc(F)ccc3s2)c1
InChIInChI=1S/C15H11FN2S/c16-11-5-6-14-13(9-11)18-15(19-14)7-4-10-2-1-3-12(17)8-10/h1-9H,17H2
InChIKeyOWOAXSNHLMVMAM-UHFFFAOYSA-N
XLogP4.19
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]benzaldehyde
CID 86747932
5-fluoro-2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 54311018
2-[3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]anilino]acetaldehyde
CID 173352134
methyl 2-[2-(3-aminophenyl)ethenyl]-1,3-benzothiazole-5-carboxylate
CID 54237909
3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]aniline
CID 65345782
5-methyl-2-[(E)-2-phenylethenyl]-1,3-benzothiazole
CID 8831196
5-methyl-2-[(E)-2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]-1,3-benzothiazole
CID 170682224
5,6-dimethyl-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-benzothiazole
CID 6147969
3-[(E)-2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]phenol
CID 6251725
3-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)aniline
CID 107795244
2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 3408121
methyl 3-[2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]benzoate
CID 54289030

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]aniline?
The IUPAC name of 3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]aniline (CID 54173344) is 3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]aniline.
What is the SMILES notation for 3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]aniline?
The canonical SMILES for 3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]aniline is Nc1cccc(C=Cc2nc3cc(F)ccc3s2)c1.
What is the InChIKey of 3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]aniline?
The InChIKey is OWOAXSNHLMVMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2S/c16-11-5-6-14-13(9-11)18-15(19-14)7-4-10-2-1-3-12(17)8-10/h1-9H,17H2.
What are the key properties of 3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]aniline?
3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]aniline has a molecular weight of 270.33 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]aniline is sourced from PubChem (CID 54173344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).