1-[2-[(4-nitrophenyl)methyl]-2H-1,3-benzothiazol-3-yl]ethanone

C16H14N2O3S — CID 71418933

IUPAC1-[2-[(4-nitrophenyl)methyl]-2H-1,3-benzothiazol-3-yl]ethanone
SMILESCC(=O)N1c2ccccc2SC1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H14N2O3S/c1-11(19)17-14-4-2-3-5-15(14)22-16(17)10-12-6-8-13(9-7-12)18(20)21/h2-9,16H,10H2,1H3
InChIKeyGPAZPXJHYCRKAF-UHFFFAOYSA-N
MW314.37 g/mol
LogP3.62
Rot. Bonds3

About 1-[2-[(4-nitrophenyl)methyl]-2H-1,3-benzothiazol-3-yl]ethanone

1-[2-[(4-nitrophenyl)methyl]-2H-1,3-benzothiazol-3-yl]ethanone (PubChem CID 71418933) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is 1-[2-[(4-nitrophenyl)methyl]-2H-1,3-benzothiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-[(4-nitrophenyl)methyl]-2H-1,3-benzothiazol-3-yl]ethanone
PubChem CID71418933
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Name1-[2-[(4-nitrophenyl)methyl]-2H-1,3-benzothiazol-3-yl]ethanone
SMILESCC(=O)N1c2ccccc2SC1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H14N2O3S/c1-11(19)17-14-4-2-3-5-15(14)22-16(17)10-12-6-8-13(9-7-12)18(20)21/h2-9,16H,10H2,1H3
InChIKeyGPAZPXJHYCRKAF-UHFFFAOYSA-N
XLogP3.62
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 53.62
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

dimethyl-(2-methyl-3-phenothiazin-10-ylpropyl)-[(4-nitrophenyl)methyl]azanium
CID 16729213
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CID 4196331
1-[(2R,3S)-4-acetyl-2,3-dimethyl-6-nitro-2,3-dihydroquinoxalin-1-yl]ethanone
CID 7352928
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]ethanone
CID 101346832
acetic acid;benzene;nitrobenzene;propane
CID 91358448
4-nitrophenol;propan-2-one
CID 18924338
5-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 12830996
(4-nitrophenyl)methyl 1-acetylpiperidine-4-carboxylate
CID 78764011
(E)-2-methyl-4-(4-nitrophenyl)but-2-enoic acid
CID 67100204
methyl (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(4-nitrophenyl)methyl]oxane-2-carboxylate
CID 11328481
potassium 2-(4-nitrophenyl)acetate
CID 15261201
3-methyl-4-[(4-nitrophenyl)methyl]-2,3-dihydro-1H-quinoxaline
CID 115318365

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-nitrophenyl)methyl]-2H-1,3-benzothiazol-3-yl]ethanone?
The IUPAC name of 1-[2-[(4-nitrophenyl)methyl]-2H-1,3-benzothiazol-3-yl]ethanone (CID 71418933) is 1-[2-[(4-nitrophenyl)methyl]-2H-1,3-benzothiazol-3-yl]ethanone.
What is the SMILES notation for 1-[2-[(4-nitrophenyl)methyl]-2H-1,3-benzothiazol-3-yl]ethanone?
The canonical SMILES for 1-[2-[(4-nitrophenyl)methyl]-2H-1,3-benzothiazol-3-yl]ethanone is CC(=O)N1c2ccccc2SC1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[2-[(4-nitrophenyl)methyl]-2H-1,3-benzothiazol-3-yl]ethanone?
The InChIKey is GPAZPXJHYCRKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-11(19)17-14-4-2-3-5-15(14)22-16(17)10-12-6-8-13(9-7-12)18(20)21/h2-9,16H,10H2,1H3.
What are the key properties of 1-[2-[(4-nitrophenyl)methyl]-2H-1,3-benzothiazol-3-yl]ethanone?
1-[2-[(4-nitrophenyl)methyl]-2H-1,3-benzothiazol-3-yl]ethanone has a molecular weight of 314.37 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-nitrophenyl)methyl]-2H-1,3-benzothiazol-3-yl]ethanone is sourced from PubChem (CID 71418933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).