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

C15H10N2O2S — CID 3408121

IUPAC2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1cccc(C=Cc2nc3ccccc3s2)c1
InChIInChI=1S/C15H10N2O2S/c18-17(19)12-5-3-4-11(10-12)8-9-15-16-13-6-1-2-7-14(13)20-15/h1-10H
InChIKeyHMYCVCGRGVYJGN-UHFFFAOYSA-N
MW282.32 g/mol
LogP4.37
Rot. Bonds3

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

2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole (PubChem CID 3408121) has the molecular formula C15H10N2O2S and a molecular weight of 282.32 g/mol. Its IUPAC name is 2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole
PubChem CID3408121
Molecular FormulaC15H10N2O2S
Molecular Weight282.32 g/mol
Exact Mass282.05
IUPAC Name2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1cccc(C=Cc2nc3ccccc3s2)c1
InChIInChI=1S/C15H10N2O2S/c18-17(19)12-5-3-4-11(10-12)8-9-15-16-13-6-1-2-7-14(13)20-15/h1-10H
InChIKeyHMYCVCGRGVYJGN-UHFFFAOYSA-N
XLogP4.37
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 54.37
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

5-fluoro-2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 54311018
2-[(E)-2-(2-chloro-5-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 12816137
2-[(E)-2-(4-bromo-3-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 8860702
2-[(E)-2-(5-nitrothiophen-3-yl)ethenyl]-1,3-benzothiazole
CID 52683191
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
2-[(E)-2-(4-chlorophenyl)ethenyl]-6-nitro-1,3-benzothiazole
CID 7515538
(E)-N-(1,3-benzothiazol-2-yl)-N-ethyl-3-(3-nitrophenyl)prop-2-enamide
CID 18193244
2-chloro-N-[3-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenyl]benzamide
CID 6212738
2-chloro-N-[3-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenyl]benzamide
CID 27113677
2-methyl-3-[(E)-2-(3-nitrophenyl)ethenyl]quinoxaline
CID 5298402
2-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 8860931
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-(3-nitrophenyl)ethenyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole (CID 3408121) is 2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole is O=[N+]([O-])c1cccc(C=Cc2nc3ccccc3s2)c1.
What is the InChIKey of 2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole?
The InChIKey is HMYCVCGRGVYJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O2S/c18-17(19)12-5-3-4-11(10-12)8-9-15-16-13-6-1-2-7-14(13)20-15/h1-10H.
What are the key properties of 2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole?
2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole has a molecular weight of 282.32 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole is sourced from PubChem (CID 3408121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).