2-[(E)-2-(2-chloro-5-nitrophenyl)ethenyl]-1,3-benzothiazole

C15H9ClN2O2S — CID 12816137

IUPAC2-[(E)-2-(2-chloro-5-nitrophenyl)ethenyl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc(Cl)c(/C=C/c2nc3ccccc3s2)c1
InChIInChI=1S/C15H9ClN2O2S/c16-12-7-6-11(18(19)20)9-10(12)5-8-15-17-13-3-1-2-4-14(13)21-15/h1-9H/b8-5+
InChIKeyNIRZBJVOQCJQFE-VMPITWQZSA-N
MW316.77 g/mol
LogP5.03
Rot. Bonds3

About 2-[(E)-2-(2-chloro-5-nitrophenyl)ethenyl]-1,3-benzothiazole

2-[(E)-2-(2-chloro-5-nitrophenyl)ethenyl]-1,3-benzothiazole (PubChem CID 12816137) has the molecular formula C15H9ClN2O2S and a molecular weight of 316.77 g/mol. Its IUPAC name is 2-[(E)-2-(2-chloro-5-nitrophenyl)ethenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(E)-2-(2-chloro-5-nitrophenyl)ethenyl]-1,3-benzothiazole
PubChem CID12816137
Molecular FormulaC15H9ClN2O2S
Molecular Weight316.77 g/mol
Exact Mass316.01
IUPAC Name2-[(E)-2-(2-chloro-5-nitrophenyl)ethenyl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc(Cl)c(/C=C/c2nc3ccccc3s2)c1
InChIInChI=1S/C15H9ClN2O2S/c16-12-7-6-11(18(19)20)9-10(12)5-8-15-17-13-3-1-2-4-14(13)21-15/h1-9H/b8-5+
InChIKeyNIRZBJVOQCJQFE-VMPITWQZSA-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'}

Analyze 2-[(E)-2-(2-chloro-5-nitrophenyl)ethenyl]-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 3408121
2-[(E)-2-(4-chlorophenyl)ethenyl]-6-nitro-1,3-benzothiazole
CID 7515538
3-chloro-5-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzene-1,2-diol
CID 135734491
2-[2-(2,5-dimethylphenyl)ethenyl]-6-nitro-1,3-benzothiazole
CID 5034143
2-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 8860931
[2,6-bis[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-4-methylphenyl] 2,4-dinitrobenzenesulfonate
CID 177414360
2-[2-[2-(difluoromethoxy)phenyl]ethenyl]-5-nitro-1,3-benzothiazole
CID 5038327
2-[2-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-1,3-benzothiazole
CID 71885513
6-nitro-1,3-benzothiazole-2-carbaldehyde
CID 20510506
2-[(E)-2-(5-nitrothiophen-3-yl)ethenyl]-1,3-benzothiazole
CID 52683191
(E)-3-(1,3-benzothiazol-2-yl)-N-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 55363488
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-(2-chloro-5-nitrophenyl)ethenyl]-1,3-benzothiazole?
The IUPAC name of 2-[(E)-2-(2-chloro-5-nitrophenyl)ethenyl]-1,3-benzothiazole (CID 12816137) is 2-[(E)-2-(2-chloro-5-nitrophenyl)ethenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(E)-2-(2-chloro-5-nitrophenyl)ethenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(E)-2-(2-chloro-5-nitrophenyl)ethenyl]-1,3-benzothiazole is O=[N+]([O-])c1ccc(Cl)c(/C=C/c2nc3ccccc3s2)c1.
What is the InChIKey of 2-[(E)-2-(2-chloro-5-nitrophenyl)ethenyl]-1,3-benzothiazole?
The InChIKey is NIRZBJVOQCJQFE-VMPITWQZSA-N. The full InChI is InChI=1S/C15H9ClN2O2S/c16-12-7-6-11(18(19)20)9-10(12)5-8-15-17-13-3-1-2-4-14(13)21-15/h1-9H/b8-5+.
What are the key properties of 2-[(E)-2-(2-chloro-5-nitrophenyl)ethenyl]-1,3-benzothiazole?
2-[(E)-2-(2-chloro-5-nitrophenyl)ethenyl]-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-(2-chloro-5-nitrophenyl)ethenyl]-1,3-benzothiazole is sourced from PubChem (CID 12816137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).