1-(2-ethyl-7-fluoro-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazin-3-yl)naphthalene-2-carbaldehyde

C21H16FNO4S — CID 46908685

IUPAC1-(2-ethyl-7-fluoro-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazin-3-yl)naphthalene-2-carbaldehyde
SMILESCCN1C(c2c(C=O)ccc3ccccc23)=C(O)c2ccc(F)cc2S1(=O)=O
InChIInChI=1S/C21H16FNO4S/c1-2-23-20(19-14(12-24)8-7-13-5-3-4-6-16(13)19)21(25)17-10-9-15(22)11-18(17)28(23,26)27/h3-12,25H,2H2,1H3
InChIKeyXWOJBAMYXRZVHW-UHFFFAOYSA-N
MW397.43 g/mol
LogP4.20
Rot. Bonds3

About 1-(2-ethyl-7-fluoro-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazin-3-yl)naphthalene-2-carbaldehyde

1-(2-ethyl-7-fluoro-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazin-3-yl)naphthalene-2-carbaldehyde (PubChem CID 46908685) has the molecular formula C21H16FNO4S and a molecular weight of 397.43 g/mol. Its IUPAC name is 1-(2-ethyl-7-fluoro-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazin-3-yl)naphthalene-2-carbaldehyde.

Molecular Properties

Compound Name1-(2-ethyl-7-fluoro-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazin-3-yl)naphthalene-2-carbaldehyde
PubChem CID46908685
Molecular FormulaC21H16FNO4S
Molecular Weight397.43 g/mol
Exact Mass397.08
IUPAC Name1-(2-ethyl-7-fluoro-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazin-3-yl)naphthalene-2-carbaldehyde
SMILESCCN1C(c2c(C=O)ccc3ccccc23)=C(O)c2ccc(F)cc2S1(=O)=O
InChIInChI=1S/C21H16FNO4S/c1-2-23-20(19-14(12-24)8-7-13-5-3-4-6-16(13)19)21(25)17-10-9-15(22)11-18(17)28(23,26)27/h3-12,25H,2H2,1H3
InChIKeyXWOJBAMYXRZVHW-UHFFFAOYSA-N
XLogP4.20
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-7-fluoro-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazin-3-yl)naphthalene-2-carbaldehyde?
The IUPAC name of 1-(2-ethyl-7-fluoro-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazin-3-yl)naphthalene-2-carbaldehyde (CID 46908685) is 1-(2-ethyl-7-fluoro-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazin-3-yl)naphthalene-2-carbaldehyde.
What is the SMILES notation for 1-(2-ethyl-7-fluoro-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazin-3-yl)naphthalene-2-carbaldehyde?
The canonical SMILES for 1-(2-ethyl-7-fluoro-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazin-3-yl)naphthalene-2-carbaldehyde is CCN1C(c2c(C=O)ccc3ccccc23)=C(O)c2ccc(F)cc2S1(=O)=O.
What is the InChIKey of 1-(2-ethyl-7-fluoro-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazin-3-yl)naphthalene-2-carbaldehyde?
The InChIKey is XWOJBAMYXRZVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FNO4S/c1-2-23-20(19-14(12-24)8-7-13-5-3-4-6-16(13)19)21(25)17-10-9-15(22)11-18(17)28(23,26)27/h3-12,25H,2H2,1H3.
What are the key properties of 1-(2-ethyl-7-fluoro-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazin-3-yl)naphthalene-2-carbaldehyde?
1-(2-ethyl-7-fluoro-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazin-3-yl)naphthalene-2-carbaldehyde has a molecular weight of 397.43 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-7-fluoro-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazin-3-yl)naphthalene-2-carbaldehyde is sourced from PubChem (CID 46908685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).