5-fluoro-2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole

C15H9FN2O2S — CID 54311018

IUPAC5-fluoro-2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1cccc(C=Cc2nc3cc(F)ccc3s2)c1
InChIInChI=1S/C15H9FN2O2S/c16-11-5-6-14-13(9-11)17-15(21-14)7-4-10-2-1-3-12(8-10)18(19)20/h1-9H
InChIKeySKWNEAWJTCZFBC-UHFFFAOYSA-N
MW300.31 g/mol
LogP4.51
Rot. Bonds3

About 5-fluoro-2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole

5-fluoro-2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole (PubChem CID 54311018) has the molecular formula C15H9FN2O2S and a molecular weight of 300.31 g/mol. Its IUPAC name is 5-fluoro-2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name5-fluoro-2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole
PubChem CID54311018
Molecular FormulaC15H9FN2O2S
Molecular Weight300.31 g/mol
Exact Mass300.04
IUPAC Name5-fluoro-2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1cccc(C=Cc2nc3cc(F)ccc3s2)c1
InChIInChI=1S/C15H9FN2O2S/c16-11-5-6-14-13(9-11)17-15(21-14)7-4-10-2-1-3-12(8-10)18(19)20/h1-9H
InChIKeySKWNEAWJTCZFBC-UHFFFAOYSA-N
XLogP4.51
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 3408121
3-[(E)-2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]benzaldehyde
CID 86747932
3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]aniline
CID 54173344
2-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 8860931
2-[3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]anilino]acetaldehyde
CID 173352134
2-[2-(4-methylsulfanylphenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 4560944
2-[(E)-2-(4-bromo-3-nitrophenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 8860944
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
2-chloro-N-[3-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenyl]benzamide
CID 27113677
2-[2-[2-(difluoromethoxy)phenyl]ethenyl]-5-nitro-1,3-benzothiazole
CID 5038327
2-[(E)-2-[2-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-5-nitro-1,3-benzothiazole
CID 8861010
2-[(E)-2-(5-methylthiophen-2-yl)ethenyl]-5-nitro-1,3-benzothiazole
CID 7515535

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole?
The IUPAC name of 5-fluoro-2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole (CID 54311018) is 5-fluoro-2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole.
What is the SMILES notation for 5-fluoro-2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole?
The canonical SMILES for 5-fluoro-2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole is O=[N+]([O-])c1cccc(C=Cc2nc3cc(F)ccc3s2)c1.
What is the InChIKey of 5-fluoro-2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole?
The InChIKey is SKWNEAWJTCZFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9FN2O2S/c16-11-5-6-14-13(9-11)17-15(21-14)7-4-10-2-1-3-12(8-10)18(19)20/h1-9H.
What are the key properties of 5-fluoro-2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole?
5-fluoro-2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole has a molecular weight of 300.31 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole is sourced from PubChem (CID 54311018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).