4-(2-nitrophenyl)-3a,4-dihydro-1H-[1,3]thiazolo[5,4-c][1,5]benzoxazepin-2-one

C16H11N3O4S — CID 139236773

IUPAC4-(2-nitrophenyl)-3a,4-dihydro-1H-[1,3]thiazolo[5,4-c][1,5]benzoxazepin-2-one
SMILESO=C1NC2=Nc3ccccc3OC(c3ccccc3[N+](=O)[O-])C2S1
InChIInChI=1S/C16H11N3O4S/c20-16-18-15-14(24-16)13(9-5-1-3-7-11(9)19(21)22)23-12-8-4-2-6-10(12)17-15/h1-8,13-14H,(H,17,18,20)
InChIKeyRHRYHGHOXSKRRL-UHFFFAOYSA-N
MW341.35 g/mol
LogP3.58
Rot. Bonds2

About 4-(2-nitrophenyl)-3a,4-dihydro-1H-[1,3]thiazolo[5,4-c][1,5]benzoxazepin-2-one

4-(2-nitrophenyl)-3a,4-dihydro-1H-[1,3]thiazolo[5,4-c][1,5]benzoxazepin-2-one (PubChem CID 139236773) has the molecular formula C16H11N3O4S and a molecular weight of 341.35 g/mol. Its IUPAC name is 4-(2-nitrophenyl)-3a,4-dihydro-1H-[1,3]thiazolo[5,4-c][1,5]benzoxazepin-2-one.

Molecular Properties

Compound Name4-(2-nitrophenyl)-3a,4-dihydro-1H-[1,3]thiazolo[5,4-c][1,5]benzoxazepin-2-one
PubChem CID139236773
Molecular FormulaC16H11N3O4S
Molecular Weight341.35 g/mol
Exact Mass341.05
IUPAC Name4-(2-nitrophenyl)-3a,4-dihydro-1H-[1,3]thiazolo[5,4-c][1,5]benzoxazepin-2-one
SMILESO=C1NC2=Nc3ccccc3OC(c3ccccc3[N+](=O)[O-])C2S1
InChIInChI=1S/C16H11N3O4S/c20-16-18-15-14(24-16)13(9-5-1-3-7-11(9)19(21)22)23-12-8-4-2-6-10(12)17-15/h1-8,13-14H,(H,17,18,20)
InChIKeyRHRYHGHOXSKRRL-UHFFFAOYSA-N
XLogP3.58
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-ethyl-6-(2-nitrophenyl)-1,3-thiazinane-2,4-dione
CID 3057296
5-(2-nitrophenyl)-1,3-oxazolidine-2,4-dione;hydrochloride
CID 162329662
N-[2-(2-nitrophenyl)-2H-1,4-benzothiazin-3-yl]hydroxylamine
CID 11023002
(4S)-4-(2-nitrophenyl)-1,3-oxazolidin-2-one;hydrochloride
CID 171183708
2-(2-nitrophenyl)-1,3-dioxane-4,6-dione
CID 166773370
(4S)-5,5-dimethyl-4-(2-nitrophenyl)-1,3-oxazinan-2-one
CID 171186092
(4R)-4-(2-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171184830
6-(2-nitrophenyl)-1,3-diazinane-2,4-dione
CID 3883733
propan-2-yl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 931263
methyl-[5-(2-nitrophenyl)-2-oxo-1,3-dioxolan-4-yl]sulfamic acid
CID 129068463
[(2S,3S)-3-(2-nitrophenyl)oxiran-2-yl]-phenylmethanone
CID 24944301
(3S)-3-(2-nitrophenyl)pyrrolidine
CID 95436908

Frequently Asked Questions

What is the IUPAC name of 4-(2-nitrophenyl)-3a,4-dihydro-1H-[1,3]thiazolo[5,4-c][1,5]benzoxazepin-2-one?
The IUPAC name of 4-(2-nitrophenyl)-3a,4-dihydro-1H-[1,3]thiazolo[5,4-c][1,5]benzoxazepin-2-one (CID 139236773) is 4-(2-nitrophenyl)-3a,4-dihydro-1H-[1,3]thiazolo[5,4-c][1,5]benzoxazepin-2-one.
What is the SMILES notation for 4-(2-nitrophenyl)-3a,4-dihydro-1H-[1,3]thiazolo[5,4-c][1,5]benzoxazepin-2-one?
The canonical SMILES for 4-(2-nitrophenyl)-3a,4-dihydro-1H-[1,3]thiazolo[5,4-c][1,5]benzoxazepin-2-one is O=C1NC2=Nc3ccccc3OC(c3ccccc3[N+](=O)[O-])C2S1.
What is the InChIKey of 4-(2-nitrophenyl)-3a,4-dihydro-1H-[1,3]thiazolo[5,4-c][1,5]benzoxazepin-2-one?
The InChIKey is RHRYHGHOXSKRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O4S/c20-16-18-15-14(24-16)13(9-5-1-3-7-11(9)19(21)22)23-12-8-4-2-6-10(12)17-15/h1-8,13-14H,(H,17,18,20).
What are the key properties of 4-(2-nitrophenyl)-3a,4-dihydro-1H-[1,3]thiazolo[5,4-c][1,5]benzoxazepin-2-one?
4-(2-nitrophenyl)-3a,4-dihydro-1H-[1,3]thiazolo[5,4-c][1,5]benzoxazepin-2-one has a molecular weight of 341.35 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-nitrophenyl)-3a,4-dihydro-1H-[1,3]thiazolo[5,4-c][1,5]benzoxazepin-2-one is sourced from PubChem (CID 139236773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).