[4-[(6-fluoro-3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]-2-nitrophenyl] acetate

C17H11FN2O5S — CID 123717487

IUPAC[4-[(6-fluoro-3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]-2-nitrophenyl] acetate
SMILESCC(=O)Oc1ccc(C=C2Sc3ccc(F)cc3NC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H11FN2O5S/c1-9(21)25-14-4-2-10(6-13(14)20(23)24)7-16-17(22)19-12-8-11(18)3-5-15(12)26-16/h2-8H,1H3,(H,19,22)
InChIKeyJDIMUUXYSILPPU-UHFFFAOYSA-N
MW374.35 g/mol
LogP3.74
Rot. Bonds3

About [4-[(6-fluoro-3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]-2-nitrophenyl] acetate

[4-[(6-fluoro-3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]-2-nitrophenyl] acetate (PubChem CID 123717487) has the molecular formula C17H11FN2O5S and a molecular weight of 374.35 g/mol. Its IUPAC name is [4-[(6-fluoro-3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]-2-nitrophenyl] acetate.

Molecular Properties

Compound Name[4-[(6-fluoro-3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]-2-nitrophenyl] acetate
PubChem CID123717487
Molecular FormulaC17H11FN2O5S
Molecular Weight374.35 g/mol
Exact Mass374.04
IUPAC Name[4-[(6-fluoro-3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]-2-nitrophenyl] acetate
SMILESCC(=O)Oc1ccc(C=C2Sc3ccc(F)cc3NC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H11FN2O5S/c1-9(21)25-14-4-2-10(6-13(14)20(23)24)7-16-17(22)19-12-8-11(18)3-5-15(12)26-16/h2-8H,1H3,(H,19,22)
InChIKeyJDIMUUXYSILPPU-UHFFFAOYSA-N
XLogP3.74
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[[7-[(2,6-dimethylphenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] acetate
CID 123900730
[4-[(Z)-[7-[(2,6-dimethylphenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] acetate
CID 89253067
[4-[(Z)-[7-[(2,6-dichlorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] acetate
CID 89253135
[4-[[7-[(2,6-dibromophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] acetate
CID 123856607
(2E)-6-[(2,6-difluorophenyl)methylsulfonyl]-2-[(4-methoxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 90074725
(5E)-2-(4-fluorophenyl)imino-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137034501
2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 3703378
5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4580566
(2Z)-6-[(2,6-dimethylphenyl)methylsulfonyl]-2-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 90074549
[4-[(Z)-[6-[(2,6-dibromophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] 4-methylbenzenesulfonate
CID 90074741
[4-[(Z)-[7-[(2,6-difluorophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] 4-methylbenzenesulfonate
CID 89253101
5-[(3-fluoro-4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 71378270

Frequently Asked Questions

What is the IUPAC name of [4-[(6-fluoro-3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]-2-nitrophenyl] acetate?
The IUPAC name of [4-[(6-fluoro-3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]-2-nitrophenyl] acetate (CID 123717487) is [4-[(6-fluoro-3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]-2-nitrophenyl] acetate.
What is the SMILES notation for [4-[(6-fluoro-3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]-2-nitrophenyl] acetate?
The canonical SMILES for [4-[(6-fluoro-3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]-2-nitrophenyl] acetate is CC(=O)Oc1ccc(C=C2Sc3ccc(F)cc3NC2=O)cc1[N+](=O)[O-].
What is the InChIKey of [4-[(6-fluoro-3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]-2-nitrophenyl] acetate?
The InChIKey is JDIMUUXYSILPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN2O5S/c1-9(21)25-14-4-2-10(6-13(14)20(23)24)7-16-17(22)19-12-8-11(18)3-5-15(12)26-16/h2-8H,1H3,(H,19,22).
What are the key properties of [4-[(6-fluoro-3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]-2-nitrophenyl] acetate?
[4-[(6-fluoro-3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]-2-nitrophenyl] acetate has a molecular weight of 374.35 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6-fluoro-3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]-2-nitrophenyl] acetate is sourced from PubChem (CID 123717487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).