(3E)-7-fluoro-3-[hydroxy(naphthalen-2-yl)methylidene]-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-4-one

C20H14FNO4S — CID 46871944

IUPAC(3E)-7-fluoro-3-[hydroxy(naphthalen-2-yl)methylidene]-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-4-one
SMILESCN1/C(=C(/O)c2ccc3ccccc3c2)C(=O)c2ccc(F)cc2S1(=O)=O
InChIInChI=1S/C20H14FNO4S/c1-22-18(19(23)14-7-6-12-4-2-3-5-13(12)10-14)20(24)16-9-8-15(21)11-17(16)27(22,25)26/h2-11,23H,1H3/b19-18+
InChIKeyXAQDTUOPIBDKHZ-VHEBQXMUSA-N
MW383.40 g/mol
LogP3.72
Rot. Bonds1

About (3E)-7-fluoro-3-[hydroxy(naphthalen-2-yl)methylidene]-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-4-one

(3E)-7-fluoro-3-[hydroxy(naphthalen-2-yl)methylidene]-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-4-one (PubChem CID 46871944) has the molecular formula C20H14FNO4S and a molecular weight of 383.40 g/mol. Its IUPAC name is (3E)-7-fluoro-3-[hydroxy(naphthalen-2-yl)methylidene]-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-4-one.

Molecular Properties

Compound Name(3E)-7-fluoro-3-[hydroxy(naphthalen-2-yl)methylidene]-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-4-one
PubChem CID46871944
Molecular FormulaC20H14FNO4S
Molecular Weight383.40 g/mol
Exact Mass383.06
IUPAC Name(3E)-7-fluoro-3-[hydroxy(naphthalen-2-yl)methylidene]-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-4-one
SMILESCN1/C(=C(/O)c2ccc3ccccc3c2)C(=O)c2ccc(F)cc2S1(=O)=O
InChIInChI=1S/C20H14FNO4S/c1-22-18(19(23)14-7-6-12-4-2-3-5-13(12)10-14)20(24)16-9-8-15(21)11-17(16)27(22,25)26/h2-11,23H,1H3/b19-18+
InChIKeyXAQDTUOPIBDKHZ-VHEBQXMUSA-N
XLogP3.72
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-3-[hydroxy-(4-methylphenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one;2-ethyl-3-[hydroxy(naphthalen-2-yl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one
CID 158520597
(7-fluoro-4-methoxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone;(6-fluoro-2-methyl-1,1-dioxo-4-propoxy-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone
CID 158687378
3-[3-[hydroxy-(2-methyl-1,1,4-trioxo-1λ6,2-benzothiazin-3-ylidene)methyl]phenyl]benzonitrile
CID 67994567
1-(7-fluoro-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)naphthalene-2-carbaldehyde
CID 46908684
3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-ethyl-1,1-dioxo-1λ6,2-benzothiazin-4-one
CID 67994851
acetic acid;2-fluoronaphthalene
CID 174506324
7-bromo-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
CID 91016826
2-[(3E)-3-[(3-chloro-4-fluorophenyl)-hydroxymethylidene]-7-fluoro-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 162646301
1-naphthalen-2-yl-2-[4-(2-naphthalen-2-yl-2-oxoacetyl)phenyl]ethane-1,2-dione
CID 10939145
7-tert-butyl-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
CID 91316808
2-[2-(dimethylamino)ethyl]-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1lambda6,2-benzothiazin-4-one
CID 1490609
(4Z)-1-(4-fluorophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638129

Frequently Asked Questions

What is the IUPAC name of (3E)-7-fluoro-3-[hydroxy(naphthalen-2-yl)methylidene]-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-4-one?
The IUPAC name of (3E)-7-fluoro-3-[hydroxy(naphthalen-2-yl)methylidene]-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-4-one (CID 46871944) is (3E)-7-fluoro-3-[hydroxy(naphthalen-2-yl)methylidene]-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-4-one.
What is the SMILES notation for (3E)-7-fluoro-3-[hydroxy(naphthalen-2-yl)methylidene]-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-4-one?
The canonical SMILES for (3E)-7-fluoro-3-[hydroxy(naphthalen-2-yl)methylidene]-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-4-one is CN1/C(=C(/O)c2ccc3ccccc3c2)C(=O)c2ccc(F)cc2S1(=O)=O.
What is the InChIKey of (3E)-7-fluoro-3-[hydroxy(naphthalen-2-yl)methylidene]-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-4-one?
The InChIKey is XAQDTUOPIBDKHZ-VHEBQXMUSA-N. The full InChI is InChI=1S/C20H14FNO4S/c1-22-18(19(23)14-7-6-12-4-2-3-5-13(12)10-14)20(24)16-9-8-15(21)11-17(16)27(22,25)26/h2-11,23H,1H3/b19-18+.
What are the key properties of (3E)-7-fluoro-3-[hydroxy(naphthalen-2-yl)methylidene]-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-4-one?
(3E)-7-fluoro-3-[hydroxy(naphthalen-2-yl)methylidene]-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-4-one has a molecular weight of 383.40 g/mol, XLogP of 3.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-7-fluoro-3-[hydroxy(naphthalen-2-yl)methylidene]-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-4-one is sourced from PubChem (CID 46871944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).