2-[2-[2-(difluoromethoxy)phenyl]ethenyl]-5-nitro-1,3-benzothiazole

C16H10F2N2O3S — CID 5038327

IUPAC2-[2-[2-(difluoromethoxy)phenyl]ethenyl]-5-nitro-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc2sc(C=Cc3ccccc3OC(F)F)nc2c1
InChIInChI=1S/C16H10F2N2O3S/c17-16(18)23-13-4-2-1-3-10(13)5-8-15-19-12-9-11(20(21)22)6-7-14(12)24-15/h1-9,16H
InChIKeyGFOUOOFCZHPCIR-UHFFFAOYSA-N
MW348.33 g/mol
LogP4.98
Rot. Bonds5

About 2-[2-[2-(difluoromethoxy)phenyl]ethenyl]-5-nitro-1,3-benzothiazole

2-[2-[2-(difluoromethoxy)phenyl]ethenyl]-5-nitro-1,3-benzothiazole (PubChem CID 5038327) has the molecular formula C16H10F2N2O3S and a molecular weight of 348.33 g/mol. Its IUPAC name is 2-[2-[2-(difluoromethoxy)phenyl]ethenyl]-5-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-[2-(difluoromethoxy)phenyl]ethenyl]-5-nitro-1,3-benzothiazole
PubChem CID5038327
Molecular FormulaC16H10F2N2O3S
Molecular Weight348.33 g/mol
Exact Mass348.04
IUPAC Name2-[2-[2-(difluoromethoxy)phenyl]ethenyl]-5-nitro-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc2sc(C=Cc3ccccc3OC(F)F)nc2c1
InChIInChI=1S/C16H10F2N2O3S/c17-16(18)23-13-4-2-1-3-10(13)5-8-15-19-12-9-11(20(21)22)6-7-14(12)24-15/h1-9,16H
InChIKeyGFOUOOFCZHPCIR-UHFFFAOYSA-N
XLogP4.98
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(E)-2-[2-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-5-nitro-1,3-benzothiazole
CID 8861010
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
2-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 8860931
2-[2-(5-bromo-2-methoxyphenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 5126576
2-[(E)-2-(2-chloro-5-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 12816137
2-[(E)-2-(5-methylthiophen-2-yl)ethenyl]-5-nitro-1,3-benzothiazole
CID 7515535
5-fluoro-2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 54311018
2-chloro-6-methoxy-4-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenol
CID 135677260
2-[(E)-2-[2-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1,3-benzothiazole
CID 7966883
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(difluoromethoxy)phenyl]ethenyl]-5-nitro-1,3-benzothiazole?
The IUPAC name of 2-[2-[2-(difluoromethoxy)phenyl]ethenyl]-5-nitro-1,3-benzothiazole (CID 5038327) is 2-[2-[2-(difluoromethoxy)phenyl]ethenyl]-5-nitro-1,3-benzothiazole.
What is the SMILES notation for 2-[2-[2-(difluoromethoxy)phenyl]ethenyl]-5-nitro-1,3-benzothiazole?
The canonical SMILES for 2-[2-[2-(difluoromethoxy)phenyl]ethenyl]-5-nitro-1,3-benzothiazole is O=[N+]([O-])c1ccc2sc(C=Cc3ccccc3OC(F)F)nc2c1.
What is the InChIKey of 2-[2-[2-(difluoromethoxy)phenyl]ethenyl]-5-nitro-1,3-benzothiazole?
The InChIKey is GFOUOOFCZHPCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F2N2O3S/c17-16(18)23-13-4-2-1-3-10(13)5-8-15-19-12-9-11(20(21)22)6-7-14(12)24-15/h1-9,16H.
What are the key properties of 2-[2-[2-(difluoromethoxy)phenyl]ethenyl]-5-nitro-1,3-benzothiazole?
2-[2-[2-(difluoromethoxy)phenyl]ethenyl]-5-nitro-1,3-benzothiazole has a molecular weight of 348.33 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(difluoromethoxy)phenyl]ethenyl]-5-nitro-1,3-benzothiazole is sourced from PubChem (CID 5038327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).