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

C21H16FNO4S — CID 58572288

IUPAC(3E)-2-ethyl-7-fluoro-3-[hydroxy(naphthalen-2-yl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one
SMILESCCN1/C(=C(/O)c2ccc3ccccc3c2)C(=O)c2ccc(F)cc2S1(=O)=O
InChIInChI=1S/C21H16FNO4S/c1-2-23-19(20(24)15-8-7-13-5-3-4-6-14(13)11-15)21(25)17-10-9-16(22)12-18(17)28(23,26)27/h3-12,24H,2H2,1H3/b20-19+
InChIKeyXLOAKUKDTGCOSN-FMQUCBEESA-N
MW397.43 g/mol
LogP4.11
Rot. Bonds2

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

(3E)-2-ethyl-7-fluoro-3-[hydroxy(naphthalen-2-yl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one (PubChem CID 58572288) has the molecular formula C21H16FNO4S and a molecular weight of 397.43 g/mol. Its IUPAC name is (3E)-2-ethyl-7-fluoro-3-[hydroxy(naphthalen-2-yl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one.

Molecular Properties

Compound Name(3E)-2-ethyl-7-fluoro-3-[hydroxy(naphthalen-2-yl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one
PubChem CID58572288
Molecular FormulaC21H16FNO4S
Molecular Weight397.43 g/mol
Exact Mass397.08
IUPAC Name(3E)-2-ethyl-7-fluoro-3-[hydroxy(naphthalen-2-yl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one
SMILESCCN1/C(=C(/O)c2ccc3ccccc3c2)C(=O)c2ccc(F)cc2S1(=O)=O
InChIInChI=1S/C21H16FNO4S/c1-2-23-19(20(24)15-8-7-13-5-3-4-6-14(13)11-15)21(25)17-10-9-16(22)12-18(17)28(23,26)27/h3-12,24H,2H2,1H3/b20-19+
InChIKeyXLOAKUKDTGCOSN-FMQUCBEESA-N
XLogP4.11
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 54.11
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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Frequently Asked Questions

What is the IUPAC name of (3E)-2-ethyl-7-fluoro-3-[hydroxy(naphthalen-2-yl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one?
The IUPAC name of (3E)-2-ethyl-7-fluoro-3-[hydroxy(naphthalen-2-yl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one (CID 58572288) is (3E)-2-ethyl-7-fluoro-3-[hydroxy(naphthalen-2-yl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one.
What is the SMILES notation for (3E)-2-ethyl-7-fluoro-3-[hydroxy(naphthalen-2-yl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one?
The canonical SMILES for (3E)-2-ethyl-7-fluoro-3-[hydroxy(naphthalen-2-yl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one is CCN1/C(=C(/O)c2ccc3ccccc3c2)C(=O)c2ccc(F)cc2S1(=O)=O.
What is the InChIKey of (3E)-2-ethyl-7-fluoro-3-[hydroxy(naphthalen-2-yl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one?
The InChIKey is XLOAKUKDTGCOSN-FMQUCBEESA-N. The full InChI is InChI=1S/C21H16FNO4S/c1-2-23-19(20(24)15-8-7-13-5-3-4-6-14(13)11-15)21(25)17-10-9-16(22)12-18(17)28(23,26)27/h3-12,24H,2H2,1H3/b20-19+.
What are the key properties of (3E)-2-ethyl-7-fluoro-3-[hydroxy(naphthalen-2-yl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one?
(3E)-2-ethyl-7-fluoro-3-[hydroxy(naphthalen-2-yl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one has a molecular weight of 397.43 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-ethyl-7-fluoro-3-[hydroxy(naphthalen-2-yl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one is sourced from PubChem (CID 58572288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).