7-tert-butyl-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one

C24H23NO4S — CID 91316808

IUPAC7-tert-butyl-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
SMILESCN1C(C(=O)c2ccc3ccccc3c2)C(=O)c2ccc(C(C)(C)C)cc2S1(=O)=O
InChIInChI=1S/C24H23NO4S/c1-24(2,3)18-11-12-19-20(14-18)30(28,29)25(4)21(23(19)27)22(26)17-10-9-15-7-5-6-8-16(15)13-17/h5-14,21H,1-4H3
InChIKeyVDAKDKKPZIDVPH-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.21
Rot. Bonds2

About 7-tert-butyl-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one

7-tert-butyl-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one (PubChem CID 91316808) has the molecular formula C24H23NO4S and a molecular weight of 421.52 g/mol. Its IUPAC name is 7-tert-butyl-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one.

Molecular Properties

Compound Name7-tert-butyl-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
PubChem CID91316808
Molecular FormulaC24H23NO4S
Molecular Weight421.52 g/mol
Exact Mass421.13
IUPAC Name7-tert-butyl-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
SMILESCN1C(C(=O)c2ccc3ccccc3c2)C(=O)c2ccc(C(C)(C)C)cc2S1(=O)=O
InChIInChI=1S/C24H23NO4S/c1-24(2,3)18-11-12-19-20(14-18)30(28,29)25(4)21(23(19)27)22(26)17-10-9-15-7-5-6-8-16(15)13-17/h5-14,21H,1-4H3
InChIKeyVDAKDKKPZIDVPH-UHFFFAOYSA-N
XLogP4.21
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.21
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 7-tert-butyl-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one?
The IUPAC name of 7-tert-butyl-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one (CID 91316808) is 7-tert-butyl-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one.
What is the SMILES notation for 7-tert-butyl-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one?
The canonical SMILES for 7-tert-butyl-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one is CN1C(C(=O)c2ccc3ccccc3c2)C(=O)c2ccc(C(C)(C)C)cc2S1(=O)=O.
What is the InChIKey of 7-tert-butyl-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one?
The InChIKey is VDAKDKKPZIDVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO4S/c1-24(2,3)18-11-12-19-20(14-18)30(28,29)25(4)21(23(19)27)22(26)17-10-9-15-7-5-6-8-16(15)13-17/h5-14,21H,1-4H3.
What are the key properties of 7-tert-butyl-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one?
7-tert-butyl-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one has a molecular weight of 421.52 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one is sourced from PubChem (CID 91316808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).