2-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-nitro-1,3-benzothiazole

C15H8F2N2O2S — CID 8860931

IUPAC2-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-nitro-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc2sc(/C=C/c3c(F)cccc3F)nc2c1
InChIInChI=1S/C15H8F2N2O2S/c16-11-2-1-3-12(17)10(11)5-7-15-18-13-8-9(19(20)21)4-6-14(13)22-15/h1-8H/b7-5+
InChIKeyIVNXFVJEROFYQL-FNORWQNLSA-N
MW318.30 g/mol
LogP4.65
Rot. Bonds3

About 2-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-nitro-1,3-benzothiazole

2-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-nitro-1,3-benzothiazole (PubChem CID 8860931) has the molecular formula C15H8F2N2O2S and a molecular weight of 318.30 g/mol. Its IUPAC name is 2-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-nitro-1,3-benzothiazole
PubChem CID8860931
Molecular FormulaC15H8F2N2O2S
Molecular Weight318.30 g/mol
Exact Mass318.03
IUPAC Name2-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-nitro-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc2sc(/C=C/c3c(F)cccc3F)nc2c1
InChIInChI=1S/C15H8F2N2O2S/c16-11-2-1-3-12(17)10(11)5-7-15-18-13-8-9(19(20)21)4-6-14(13)22-15/h1-8H/b7-5+
InChIKeyIVNXFVJEROFYQL-FNORWQNLSA-N
XLogP4.65
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 54.65
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

5-fluoro-2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 54311018
2-[2-(4-methylsulfanylphenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 4560944
2-[(E)-2-(5-methylthiophen-2-yl)ethenyl]-5-nitro-1,3-benzothiazole
CID 7515535
2-[2-[2-(difluoromethoxy)phenyl]ethenyl]-5-nitro-1,3-benzothiazole
CID 5038327
2-[(E)-2-(2-chloro-5-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 12816137
2-[(E)-2-(4-bromo-3-nitrophenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 8860944
2-[(E)-2-[2-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-5-nitro-1,3-benzothiazole
CID 8861010
2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 3408121
2-[(1E,3E)-4-(2-methoxyphenyl)buta-1,3-dienyl]-5-nitro-1,3-benzothiazole
CID 47020816
2-[(E)-2-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]ethenyl]-5-nitro-1,3-benzothiazole
CID 8861098
5-nitro-2-[(E)-2-(4-propoxyphenyl)ethenyl]-1,3-benzothiazole
CID 16959660
2-[2-(5-bromo-2-methoxyphenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 5126576

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-nitro-1,3-benzothiazole?
The IUPAC name of 2-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-nitro-1,3-benzothiazole (CID 8860931) is 2-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-nitro-1,3-benzothiazole.
What is the SMILES notation for 2-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-nitro-1,3-benzothiazole?
The canonical SMILES for 2-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-nitro-1,3-benzothiazole is O=[N+]([O-])c1ccc2sc(/C=C/c3c(F)cccc3F)nc2c1.
What is the InChIKey of 2-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-nitro-1,3-benzothiazole?
The InChIKey is IVNXFVJEROFYQL-FNORWQNLSA-N. The full InChI is InChI=1S/C15H8F2N2O2S/c16-11-2-1-3-12(17)10(11)5-7-15-18-13-8-9(19(20)21)4-6-14(13)22-15/h1-8H/b7-5+.
What are the key properties of 2-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-nitro-1,3-benzothiazole?
2-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-nitro-1,3-benzothiazole has a molecular weight of 318.30 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-nitro-1,3-benzothiazole is sourced from PubChem (CID 8860931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).