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

C15H9ClN2O2S — CID 7515538

IUPAC2-[(E)-2-(4-chlorophenyl)ethenyl]-6-nitro-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc2nc(/C=C/c3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C15H9ClN2O2S/c16-11-4-1-10(2-5-11)3-8-15-17-13-7-6-12(18(19)20)9-14(13)21-15/h1-9H/b8-3+
InChIKeyKFVWRLKCEBJVJU-FPYGCLRLSA-N
MW316.77 g/mol
LogP5.03
Rot. Bonds3

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

2-[(E)-2-(4-chlorophenyl)ethenyl]-6-nitro-1,3-benzothiazole (PubChem CID 7515538) has the molecular formula C15H9ClN2O2S and a molecular weight of 316.77 g/mol. Its IUPAC name is 2-[(E)-2-(4-chlorophenyl)ethenyl]-6-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(E)-2-(4-chlorophenyl)ethenyl]-6-nitro-1,3-benzothiazole
PubChem CID7515538
Molecular FormulaC15H9ClN2O2S
Molecular Weight316.77 g/mol
Exact Mass316.01
IUPAC Name2-[(E)-2-(4-chlorophenyl)ethenyl]-6-nitro-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc2nc(/C=C/c3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C15H9ClN2O2S/c16-11-4-1-10(2-5-11)3-8-15-17-13-7-6-12(18(19)20)9-14(13)21-15/h1-9H/b8-3+
InChIKeyKFVWRLKCEBJVJU-FPYGCLRLSA-N
XLogP5.03
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.77
LogP ≤ 55.03
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

4-[2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzoic acid
CID 3302488
3-chloro-5-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzene-1,2-diol
CID 135734491
2-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-6-nitro-1,3-benzothiazole
CID 8861224
4-[4-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenyl]morpholine
CID 8685617
6-nitro-1,3-benzothiazole-2-carbaldehyde
CID 20510506
2-[(E)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-6-nitro-1,3-benzothiazole
CID 9186497
2-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-6-nitro-1,3-benzothiazole
CID 3972990
2-[2-(2,5-dimethylphenyl)ethenyl]-6-nitro-1,3-benzothiazole
CID 5034143
2-[(E)-2-(2-chloro-5-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 12816137
2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-6-nitro-1,3-benzothiazole
CID 27113727
2-[2-(4-methylsulfanylphenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 4560944
2-chloro-N-[3-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenyl]benzamide
CID 6212738

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-chlorophenyl)ethenyl]-6-nitro-1,3-benzothiazole?
The IUPAC name of 2-[(E)-2-(4-chlorophenyl)ethenyl]-6-nitro-1,3-benzothiazole (CID 7515538) is 2-[(E)-2-(4-chlorophenyl)ethenyl]-6-nitro-1,3-benzothiazole.
What is the SMILES notation for 2-[(E)-2-(4-chlorophenyl)ethenyl]-6-nitro-1,3-benzothiazole?
The canonical SMILES for 2-[(E)-2-(4-chlorophenyl)ethenyl]-6-nitro-1,3-benzothiazole is O=[N+]([O-])c1ccc2nc(/C=C/c3ccc(Cl)cc3)sc2c1.
What is the InChIKey of 2-[(E)-2-(4-chlorophenyl)ethenyl]-6-nitro-1,3-benzothiazole?
The InChIKey is KFVWRLKCEBJVJU-FPYGCLRLSA-N. The full InChI is InChI=1S/C15H9ClN2O2S/c16-11-4-1-10(2-5-11)3-8-15-17-13-7-6-12(18(19)20)9-14(13)21-15/h1-9H/b8-3+.
What are the key properties of 2-[(E)-2-(4-chlorophenyl)ethenyl]-6-nitro-1,3-benzothiazole?
2-[(E)-2-(4-chlorophenyl)ethenyl]-6-nitro-1,3-benzothiazole has a molecular weight of 316.77 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-chlorophenyl)ethenyl]-6-nitro-1,3-benzothiazole is sourced from PubChem (CID 7515538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).