(7-fluoro-4-methoxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone

C21H16FNO4S — CID 46908399

IUPAC(7-fluoro-4-methoxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone
SMILESCOC1=C(C(=O)c2ccc3ccccc3c2)N(C)S(=O)(=O)c2cc(F)ccc21
InChIInChI=1S/C21H16FNO4S/c1-23-19(20(24)15-8-7-13-5-3-4-6-14(13)11-15)21(27-2)17-10-9-16(22)12-18(17)28(23,25)26/h3-12H,1-2H3
InChIKeyNIZOIWPHSADSKK-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.81
Rot. Bonds3

About (7-fluoro-4-methoxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone

(7-fluoro-4-methoxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone (PubChem CID 46908399) has the molecular formula C21H16FNO4S and a molecular weight of 397.43 g/mol. Its IUPAC name is (7-fluoro-4-methoxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone.

Molecular Properties

Compound Name(7-fluoro-4-methoxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone
PubChem CID46908399
Molecular FormulaC21H16FNO4S
Molecular Weight397.43 g/mol
Exact Mass397.08
IUPAC Name(7-fluoro-4-methoxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone
SMILESCOC1=C(C(=O)c2ccc3ccccc3c2)N(C)S(=O)(=O)c2cc(F)ccc21
InChIInChI=1S/C21H16FNO4S/c1-23-19(20(24)15-8-7-13-5-3-4-6-14(13)11-15)21(27-2)17-10-9-16(22)12-18(17)28(23,25)26/h3-12H,1-2H3
InChIKeyNIZOIWPHSADSKK-UHFFFAOYSA-N
XLogP3.81
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7-fluoro-4-methoxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone?
The IUPAC name of (7-fluoro-4-methoxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone (CID 46908399) is (7-fluoro-4-methoxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone.
What is the SMILES notation for (7-fluoro-4-methoxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone?
The canonical SMILES for (7-fluoro-4-methoxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone is COC1=C(C(=O)c2ccc3ccccc3c2)N(C)S(=O)(=O)c2cc(F)ccc21.
What is the InChIKey of (7-fluoro-4-methoxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone?
The InChIKey is NIZOIWPHSADSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FNO4S/c1-23-19(20(24)15-8-7-13-5-3-4-6-14(13)11-15)21(27-2)17-10-9-16(22)12-18(17)28(23,25)26/h3-12H,1-2H3.
What are the key properties of (7-fluoro-4-methoxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone?
(7-fluoro-4-methoxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone has a molecular weight of 397.43 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-fluoro-4-methoxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone is sourced from PubChem (CID 46908399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).