2-[(E)-2-(4-bromo-3-nitrophenyl)ethenyl]-5-nitro-1,3-benzothiazole

C15H8BrN3O4S — CID 8860944

IUPAC2-[(E)-2-(4-bromo-3-nitrophenyl)ethenyl]-5-nitro-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc2sc(/C=C/c3ccc(Br)c([N+](=O)[O-])c3)nc2c1
InChIInChI=1S/C15H8BrN3O4S/c16-11-4-1-9(7-13(11)19(22)23)2-6-15-17-12-8-10(18(20)21)3-5-14(12)24-15/h1-8H/b6-2+
InChIKeyXAAQKIKWODHWMK-QHHAFSJGSA-N
MW406.22 g/mol
LogP5.05
Rot. Bonds4

About 2-[(E)-2-(4-bromo-3-nitrophenyl)ethenyl]-5-nitro-1,3-benzothiazole

2-[(E)-2-(4-bromo-3-nitrophenyl)ethenyl]-5-nitro-1,3-benzothiazole (PubChem CID 8860944) has the molecular formula C15H8BrN3O4S and a molecular weight of 406.22 g/mol. Its IUPAC name is 2-[(E)-2-(4-bromo-3-nitrophenyl)ethenyl]-5-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(E)-2-(4-bromo-3-nitrophenyl)ethenyl]-5-nitro-1,3-benzothiazole
PubChem CID8860944
Molecular FormulaC15H8BrN3O4S
Molecular Weight406.22 g/mol
Exact Mass404.94
IUPAC Name2-[(E)-2-(4-bromo-3-nitrophenyl)ethenyl]-5-nitro-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc2sc(/C=C/c3ccc(Br)c([N+](=O)[O-])c3)nc2c1
InChIInChI=1S/C15H8BrN3O4S/c16-11-4-1-9(7-13(11)19(22)23)2-6-15-17-12-8-10(18(20)21)3-5-14(12)24-15/h1-8H/b6-2+
InChIKeyXAAQKIKWODHWMK-QHHAFSJGSA-N
XLogP5.05
TPSA99.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.22
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-bromo-3-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 8860702
2-[2-(4-methylsulfanylphenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 4560944
2-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-6-nitro-1,3-benzothiazole
CID 8861224
5-nitro-2-[(E)-2-(4-propoxyphenyl)ethenyl]-1,3-benzothiazole
CID 16959660
5-fluoro-2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 54311018
2-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 8860931
2-[(E)-2-(5-methylthiophen-2-yl)ethenyl]-5-nitro-1,3-benzothiazole
CID 7515535
2-chloro-6-methoxy-4-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenol
CID 135677260
2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 3408121
2-[2-(5-bromo-2-methoxyphenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 5126576
2-[(E)-2-(4-butoxy-3-methoxyphenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 16959658
2-[2-methoxy-4-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenoxy]acetonitrile
CID 8860981

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-bromo-3-nitrophenyl)ethenyl]-5-nitro-1,3-benzothiazole?
The IUPAC name of 2-[(E)-2-(4-bromo-3-nitrophenyl)ethenyl]-5-nitro-1,3-benzothiazole (CID 8860944) is 2-[(E)-2-(4-bromo-3-nitrophenyl)ethenyl]-5-nitro-1,3-benzothiazole.
What is the SMILES notation for 2-[(E)-2-(4-bromo-3-nitrophenyl)ethenyl]-5-nitro-1,3-benzothiazole?
The canonical SMILES for 2-[(E)-2-(4-bromo-3-nitrophenyl)ethenyl]-5-nitro-1,3-benzothiazole is O=[N+]([O-])c1ccc2sc(/C=C/c3ccc(Br)c([N+](=O)[O-])c3)nc2c1.
What is the InChIKey of 2-[(E)-2-(4-bromo-3-nitrophenyl)ethenyl]-5-nitro-1,3-benzothiazole?
The InChIKey is XAAQKIKWODHWMK-QHHAFSJGSA-N. The full InChI is InChI=1S/C15H8BrN3O4S/c16-11-4-1-9(7-13(11)19(22)23)2-6-15-17-12-8-10(18(20)21)3-5-14(12)24-15/h1-8H/b6-2+.
What are the key properties of 2-[(E)-2-(4-bromo-3-nitrophenyl)ethenyl]-5-nitro-1,3-benzothiazole?
2-[(E)-2-(4-bromo-3-nitrophenyl)ethenyl]-5-nitro-1,3-benzothiazole has a molecular weight of 406.22 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-bromo-3-nitrophenyl)ethenyl]-5-nitro-1,3-benzothiazole is sourced from PubChem (CID 8860944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).