2-ethyl-7-fluoro-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one

C21H16FNO4S — CID 91372025

IUPAC2-ethyl-7-fluoro-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
SMILESCCN1C(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/h3-12,19H,2H2,1H3
InChIKeyHRTVQIIAQQWFHB-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.44
Rot. Bonds3

About 2-ethyl-7-fluoro-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one

2-ethyl-7-fluoro-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one (PubChem CID 91372025) has the molecular formula C21H16FNO4S and a molecular weight of 397.43 g/mol. Its IUPAC name is 2-ethyl-7-fluoro-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one.

Molecular Properties

Compound Name2-ethyl-7-fluoro-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
PubChem CID91372025
Molecular FormulaC21H16FNO4S
Molecular Weight397.43 g/mol
Exact Mass397.08
IUPAC Name2-ethyl-7-fluoro-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
SMILESCCN1C(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/h3-12,19H,2H2,1H3
InChIKeyHRTVQIIAQQWFHB-UHFFFAOYSA-N
XLogP3.44
TPSA71.52 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 ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-fluoro-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one?
The IUPAC name of 2-ethyl-7-fluoro-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one (CID 91372025) is 2-ethyl-7-fluoro-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one.
What is the SMILES notation for 2-ethyl-7-fluoro-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one?
The canonical SMILES for 2-ethyl-7-fluoro-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one is CCN1C(C(=O)c2ccc3ccccc3c2)C(=O)c2ccc(F)cc2S1(=O)=O.
What is the InChIKey of 2-ethyl-7-fluoro-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one?
The InChIKey is HRTVQIIAQQWFHB-UHFFFAOYSA-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/h3-12,19H,2H2,1H3.
What are the key properties of 2-ethyl-7-fluoro-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one?
2-ethyl-7-fluoro-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one has a molecular weight of 397.43 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-fluoro-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one is sourced from PubChem (CID 91372025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).