ethane;2-(4-hydroxyphenyl)-6-nitro-2,3-dihydro-1,3-benzothiazin-4-one

C16H16N2O4S — CID 172562177

IUPACethane;2-(4-hydroxyphenyl)-6-nitro-2,3-dihydro-1,3-benzothiazin-4-one
SMILESCC.O=C1NC(c2ccc(O)cc2)Sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C14H10N2O4S.C2H6/c17-10-4-1-8(2-5-10)14-15-13(18)11-7-9(16(19)20)3-6-12(11)21-14;1-2/h1-7,14,17H,(H,15,18);1-2H3
InChIKeyPTBMEWDLEZMEDU-UHFFFAOYSA-N
MW332.38 g/mol
LogP3.86
Rot. Bonds2

About ethane;2-(4-hydroxyphenyl)-6-nitro-2,3-dihydro-1,3-benzothiazin-4-one

ethane;2-(4-hydroxyphenyl)-6-nitro-2,3-dihydro-1,3-benzothiazin-4-one (PubChem CID 172562177) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is ethane;2-(4-hydroxyphenyl)-6-nitro-2,3-dihydro-1,3-benzothiazin-4-one.

Molecular Properties

Compound Nameethane;2-(4-hydroxyphenyl)-6-nitro-2,3-dihydro-1,3-benzothiazin-4-one
PubChem CID172562177
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Nameethane;2-(4-hydroxyphenyl)-6-nitro-2,3-dihydro-1,3-benzothiazin-4-one
SMILESCC.O=C1NC(c2ccc(O)cc2)Sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C14H10N2O4S.C2H6/c17-10-4-1-8(2-5-10)14-15-13(18)11-7-9(16(19)20)3-6-12(11)21-14;1-2/h1-7,14,17H,(H,15,18);1-2H3
InChIKeyPTBMEWDLEZMEDU-UHFFFAOYSA-N
XLogP3.86
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

ethane;2-(2-hydroxy-5-nitrophenyl)-4-nitrophenol
CID 174888100
4-nitrophenol
CID 88714583
4-(4-nitro-2-phenylphenyl)phenol
CID 174946678
6-nitro-2-pyridin-4-yl-2,3-dihydro-1H-quinazolin-4-one
CID 45113124
3-methyl-7-nitro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 4860868
(3S)-3-methyl-7-nitro-3,4-dihydro-2H-isoquinolin-1-one
CID 10798306
(3R)-9-nitro-7-oxo-3,4,5,6-tetrahydro-2H-1,4,6-benzothiadiazonine-3-carboxamide
CID 161468785
4-nitrophenol;phosphane
CID 157153413
(2S)-6-nitro-2-phenyl-2,3-dihydro-1H-quinazolin-4-one
CID 129390666
4-nitrophenol;propan-2-one
CID 18924338
calcium;hydride;4-nitrophenol
CID 173414286
sodium;4-(2,4-dinitrophenyl)phenol;hydride
CID 174918783

Frequently Asked Questions

What is the IUPAC name of ethane;2-(4-hydroxyphenyl)-6-nitro-2,3-dihydro-1,3-benzothiazin-4-one?
The IUPAC name of ethane;2-(4-hydroxyphenyl)-6-nitro-2,3-dihydro-1,3-benzothiazin-4-one (CID 172562177) is ethane;2-(4-hydroxyphenyl)-6-nitro-2,3-dihydro-1,3-benzothiazin-4-one.
What is the SMILES notation for ethane;2-(4-hydroxyphenyl)-6-nitro-2,3-dihydro-1,3-benzothiazin-4-one?
The canonical SMILES for ethane;2-(4-hydroxyphenyl)-6-nitro-2,3-dihydro-1,3-benzothiazin-4-one is CC.O=C1NC(c2ccc(O)cc2)Sc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of ethane;2-(4-hydroxyphenyl)-6-nitro-2,3-dihydro-1,3-benzothiazin-4-one?
The InChIKey is PTBMEWDLEZMEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O4S.C2H6/c17-10-4-1-8(2-5-10)14-15-13(18)11-7-9(16(19)20)3-6-12(11)21-14;1-2/h1-7,14,17H,(H,15,18);1-2H3.
What are the key properties of ethane;2-(4-hydroxyphenyl)-6-nitro-2,3-dihydro-1,3-benzothiazin-4-one?
ethane;2-(4-hydroxyphenyl)-6-nitro-2,3-dihydro-1,3-benzothiazin-4-one has a molecular weight of 332.38 g/mol, XLogP of 3.86, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(4-hydroxyphenyl)-6-nitro-2,3-dihydro-1,3-benzothiazin-4-one is sourced from PubChem (CID 172562177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).