2-[(E)-2-(4-ethyl-3-nitrophenyl)ethenyl]benzo[e][1,3]benzothiazole

C21H16N2O2S — CID 7966836

IUPAC2-[(E)-2-(4-ethyl-3-nitrophenyl)ethenyl]benzo[e][1,3]benzothiazole
SMILESCCc1ccc(/C=C/c2nc3c(ccc4ccccc43)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H16N2O2S/c1-2-15-9-7-14(13-18(15)23(24)25)8-12-20-22-21-17-6-4-3-5-16(17)10-11-19(21)26-20/h3-13H,2H2,1H3/b12-8+
InChIKeyBFUAMPHIVNVJSD-XYOKQWHBSA-N
MW360.44 g/mol
LogP6.09
Rot. Bonds4

About 2-[(E)-2-(4-ethyl-3-nitrophenyl)ethenyl]benzo[e][1,3]benzothiazole

2-[(E)-2-(4-ethyl-3-nitrophenyl)ethenyl]benzo[e][1,3]benzothiazole (PubChem CID 7966836) has the molecular formula C21H16N2O2S and a molecular weight of 360.44 g/mol. Its IUPAC name is 2-[(E)-2-(4-ethyl-3-nitrophenyl)ethenyl]benzo[e][1,3]benzothiazole.

Molecular Properties

Compound Name2-[(E)-2-(4-ethyl-3-nitrophenyl)ethenyl]benzo[e][1,3]benzothiazole
PubChem CID7966836
Molecular FormulaC21H16N2O2S
Molecular Weight360.44 g/mol
Exact Mass360.09
IUPAC Name2-[(E)-2-(4-ethyl-3-nitrophenyl)ethenyl]benzo[e][1,3]benzothiazole
SMILESCCc1ccc(/C=C/c2nc3c(ccc4ccccc43)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H16N2O2S/c1-2-15-9-7-14(13-18(15)23(24)25)8-12-20-22-21-17-6-4-3-5-16(17)10-11-19(21)26-20/h3-13H,2H2,1H3/b12-8+
InChIKeyBFUAMPHIVNVJSD-XYOKQWHBSA-N
XLogP6.09
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.44
LogP ≤ 56.09
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

2-[(E)-2-(3-nitro-4-pyrrolidin-1-ylphenyl)ethenyl]benzo[e][1,3]benzothiazole
CID 6107412
2-[2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]benzo[e][1,3]benzothiazole
CID 4848954
2-[(E)-2-(3,4-dichlorophenyl)ethenyl]benzo[e][1,3]benzothiazole
CID 7966822
2-[(Z)-2-(4-methoxyphenyl)ethenyl]benzo[e][1,3]benzothiazole
CID 92933975
4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2,6-dimethylphenol
CID 135591315
2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzo[e][1,3]benzothiazole
CID 7966840
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]benzo[e][1,3]benzothiazole
CID 3403870
2-[2-(4-phenoxyphenyl)ethenyl]benzo[e][1,3]benzothiazole
CID 4238915
4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2,6-dimethoxyphenol
CID 135593938
2-nitro-4-[(E)-2-phenylethenyl]-1-propylbenzene
CID 155679320
2-[2-[4-(difluoromethoxy)phenyl]ethenyl]benzo[e][1,3]benzothiazole
CID 3940763
2-[(E)-2-(4-bromo-3-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 8860702

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-ethyl-3-nitrophenyl)ethenyl]benzo[e][1,3]benzothiazole?
The IUPAC name of 2-[(E)-2-(4-ethyl-3-nitrophenyl)ethenyl]benzo[e][1,3]benzothiazole (CID 7966836) is 2-[(E)-2-(4-ethyl-3-nitrophenyl)ethenyl]benzo[e][1,3]benzothiazole.
What is the SMILES notation for 2-[(E)-2-(4-ethyl-3-nitrophenyl)ethenyl]benzo[e][1,3]benzothiazole?
The canonical SMILES for 2-[(E)-2-(4-ethyl-3-nitrophenyl)ethenyl]benzo[e][1,3]benzothiazole is CCc1ccc(/C=C/c2nc3c(ccc4ccccc43)s2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(E)-2-(4-ethyl-3-nitrophenyl)ethenyl]benzo[e][1,3]benzothiazole?
The InChIKey is BFUAMPHIVNVJSD-XYOKQWHBSA-N. The full InChI is InChI=1S/C21H16N2O2S/c1-2-15-9-7-14(13-18(15)23(24)25)8-12-20-22-21-17-6-4-3-5-16(17)10-11-19(21)26-20/h3-13H,2H2,1H3/b12-8+.
What are the key properties of 2-[(E)-2-(4-ethyl-3-nitrophenyl)ethenyl]benzo[e][1,3]benzothiazole?
2-[(E)-2-(4-ethyl-3-nitrophenyl)ethenyl]benzo[e][1,3]benzothiazole has a molecular weight of 360.44 g/mol, XLogP of 6.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-ethyl-3-nitrophenyl)ethenyl]benzo[e][1,3]benzothiazole is sourced from PubChem (CID 7966836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).