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

C20H14FNO4S — CID 46908684

IUPAC1-(7-fluoro-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)naphthalene-2-carbaldehyde
SMILESCN1C(c2c(C=O)ccc3ccccc23)=C(O)c2ccc(F)cc2S1(=O)=O
InChIInChI=1S/C20H14FNO4S/c1-22-19(18-13(11-23)7-6-12-4-2-3-5-15(12)18)20(24)16-9-8-14(21)10-17(16)27(22,25)26/h2-11,24H,1H3
InChIKeyITWOHRLMBFTNLY-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.81
Rot. Bonds2

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

1-(7-fluoro-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)naphthalene-2-carbaldehyde (PubChem CID 46908684) has the molecular formula C20H14FNO4S and a molecular weight of 383.40 g/mol. Its IUPAC name is 1-(7-fluoro-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)naphthalene-2-carbaldehyde.

Molecular Properties

Compound Name1-(7-fluoro-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)naphthalene-2-carbaldehyde
PubChem CID46908684
Molecular FormulaC20H14FNO4S
Molecular Weight383.40 g/mol
Exact Mass383.06
IUPAC Name1-(7-fluoro-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)naphthalene-2-carbaldehyde
SMILESCN1C(c2c(C=O)ccc3ccccc23)=C(O)c2ccc(F)cc2S1(=O)=O
InChIInChI=1S/C20H14FNO4S/c1-22-19(18-13(11-23)7-6-12-4-2-3-5-15(12)18)20(24)16-9-8-14(21)10-17(16)27(22,25)26/h2-11,24H,1H3
InChIKeyITWOHRLMBFTNLY-UHFFFAOYSA-N
XLogP3.81
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.81
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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Related Compounds

(3E)-7-fluoro-3-[hydroxy(naphthalen-2-yl)methylidene]-2-methyl-1,1-dioxo-1lambda6,2-benzothiazin-4-one
CID 46871944
(6-Fluoro-4-methoxy-2-methyl-1,1-dioxo-1lambda6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone
CID 46908306
(4-Ethoxy-6-fluoro-2-methyl-1,1-dioxo-1lambda6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone
CID 46908307
(6-Fluoro-2-methyl-1,1-dioxo-4-propoxy-1lambda6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone
CID 46908308
(7-Fluoro-4-methoxy-2-methyl-1,1-dioxo-1lambda6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone
CID 46908399
(4-Ethoxy-7-fluoro-2-methyl-1,1-dioxo-1lambda6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone
CID 46908400
1-(6-Fluoro-4-hydroxy-2-methyl-1,1-dioxo-1lambda6,2-benzothiazin-3-yl)naphthalene-2-carbaldehyde
CID 46908590
1-(2-Ethyl-6-fluoro-4-hydroxy-1,1-dioxo-1lambda6,2-benzothiazin-3-yl)naphthalene-2-carbaldehyde
CID 46908591
1-(2-Ethyl-7-fluoro-4-hydroxy-1,1-dioxo-1lambda6,2-benzothiazin-3-yl)naphthalene-2-carbaldehyde
CID 46908685
(3E)-6-fluoro-3-[hydroxy(naphthalen-2-yl)methylidene]-2-methyl-1,1-dioxo-1lambda6,2-benzothiazin-4-one
CID 58572266
[7-Fluoro-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-1lambda6,2-benzothiazin-4-yl] benzenesulfonate
CID 58572287
(3E)-2-ethyl-7-fluoro-3-[hydroxy(naphthalen-2-yl)methylidene]-1,1-dioxo-1lambda6,2-benzothiazin-4-one
CID 58572288

Frequently Asked Questions

What is the IUPAC name of 1-(7-fluoro-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)naphthalene-2-carbaldehyde?
The IUPAC name of 1-(7-fluoro-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)naphthalene-2-carbaldehyde (CID 46908684) is 1-(7-fluoro-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)naphthalene-2-carbaldehyde.
What is the SMILES notation for 1-(7-fluoro-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)naphthalene-2-carbaldehyde?
The canonical SMILES for 1-(7-fluoro-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)naphthalene-2-carbaldehyde is CN1C(c2c(C=O)ccc3ccccc23)=C(O)c2ccc(F)cc2S1(=O)=O.
What is the InChIKey of 1-(7-fluoro-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)naphthalene-2-carbaldehyde?
The InChIKey is ITWOHRLMBFTNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FNO4S/c1-22-19(18-13(11-23)7-6-12-4-2-3-5-15(12)18)20(24)16-9-8-14(21)10-17(16)27(22,25)26/h2-11,24H,1H3.
What are the key properties of 1-(7-fluoro-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)naphthalene-2-carbaldehyde?
1-(7-fluoro-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)naphthalene-2-carbaldehyde has a molecular weight of 383.40 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-fluoro-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)naphthalene-2-carbaldehyde is sourced from PubChem (CID 46908684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).