2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-6-nitro-1,3-benzothiazole

C13H7BrN2O2S2 — CID 27113727

IUPAC2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-6-nitro-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc2nc(/C=C/c3cc(Br)cs3)sc2c1
InChIInChI=1S/C13H7BrN2O2S2/c14-8-5-10(19-7-8)2-4-13-15-11-3-1-9(16(17)18)6-12(11)20-13/h1-7H/b4-2+
InChIKeyHIKOHDSKLHVFBI-DUXPYHPUSA-N
MW367.25 g/mol
LogP5.20
Rot. Bonds3

About 2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-6-nitro-1,3-benzothiazole

2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-6-nitro-1,3-benzothiazole (PubChem CID 27113727) has the molecular formula C13H7BrN2O2S2 and a molecular weight of 367.25 g/mol. Its IUPAC name is 2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-6-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-6-nitro-1,3-benzothiazole
PubChem CID27113727
Molecular FormulaC13H7BrN2O2S2
Molecular Weight367.25 g/mol
Exact Mass365.91
IUPAC Name2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-6-nitro-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc2nc(/C=C/c3cc(Br)cs3)sc2c1
InChIInChI=1S/C13H7BrN2O2S2/c14-8-5-10(19-7-8)2-4-13-15-11-3-1-9(16(17)18)6-12(11)20-13/h1-7H/b4-2+
InChIKeyHIKOHDSKLHVFBI-DUXPYHPUSA-N
XLogP5.20
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.25
LogP ≤ 55.20
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

6-nitro-1,3-benzothiazole-2-carbaldehyde
CID 20510506
2-[(E)-2-(4-chlorophenyl)ethenyl]-6-nitro-1,3-benzothiazole
CID 7515538
2-[2-(2,5-dimethylphenyl)ethenyl]-6-nitro-1,3-benzothiazole
CID 5034143
4-[2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzoic acid
CID 3302488
2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-5-nitro-1,3-benzoxazole
CID 8832291
2-[(E)-2-(5-methylthiophen-2-yl)ethenyl]-5-nitro-1,3-benzothiazole
CID 7515535
2-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-6-nitro-1,3-benzothiazole
CID 8861224
6-nitro-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3-benzothiazole
CID 8861144
4-[4-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenyl]morpholine
CID 8685617
3-chloro-5-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzene-1,2-diol
CID 135734491
2-[(E)-2-(2-chloro-5-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 12816137
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-(4-bromothiophen-2-yl)ethenyl]-6-nitro-1,3-benzothiazole?
The IUPAC name of 2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-6-nitro-1,3-benzothiazole (CID 27113727) is 2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-6-nitro-1,3-benzothiazole.
What is the SMILES notation for 2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-6-nitro-1,3-benzothiazole?
The canonical SMILES for 2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-6-nitro-1,3-benzothiazole is O=[N+]([O-])c1ccc2nc(/C=C/c3cc(Br)cs3)sc2c1.
What is the InChIKey of 2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-6-nitro-1,3-benzothiazole?
The InChIKey is HIKOHDSKLHVFBI-DUXPYHPUSA-N. The full InChI is InChI=1S/C13H7BrN2O2S2/c14-8-5-10(19-7-8)2-4-13-15-11-3-1-9(16(17)18)6-12(11)20-13/h1-7H/b4-2+.
What are the key properties of 2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-6-nitro-1,3-benzothiazole?
2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-6-nitro-1,3-benzothiazole has a molecular weight of 367.25 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-6-nitro-1,3-benzothiazole is sourced from PubChem (CID 27113727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).