(2-butyl-1,1-dioxo-1λ6,2-benzothiazin-4-yl) benzoate

C19H19NO4S — CID 23612078

IUPAC(2-butyl-1,1-dioxo-1λ6,2-benzothiazin-4-yl) benzoate
SMILESCCCCN1C=C(OC(=O)c2ccccc2)c2ccccc2S1(=O)=O
InChIInChI=1S/C19H19NO4S/c1-2-3-13-20-14-17(24-19(21)15-9-5-4-6-10-15)16-11-7-8-12-18(16)25(20,22)23/h4-12,14H,2-3,13H2,1H3
InChIKeySPUUEKSLWIGSAD-UHFFFAOYSA-N
MW357.43 g/mol
LogP3.65
Rot. Bonds5

About (2-butyl-1,1-dioxo-1λ6,2-benzothiazin-4-yl) benzoate

(2-butyl-1,1-dioxo-1λ6,2-benzothiazin-4-yl) benzoate (PubChem CID 23612078) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is (2-butyl-1,1-dioxo-1λ6,2-benzothiazin-4-yl) benzoate.

Molecular Properties

Compound Name(2-butyl-1,1-dioxo-1λ6,2-benzothiazin-4-yl) benzoate
PubChem CID23612078
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Name(2-butyl-1,1-dioxo-1λ6,2-benzothiazin-4-yl) benzoate
SMILESCCCCN1C=C(OC(=O)c2ccccc2)c2ccccc2S1(=O)=O
InChIInChI=1S/C19H19NO4S/c1-2-3-13-20-14-17(24-19(21)15-9-5-4-6-10-15)16-11-7-8-12-18(16)25(20,22)23/h4-12,14H,2-3,13H2,1H3
InChIKeySPUUEKSLWIGSAD-UHFFFAOYSA-N
XLogP3.65
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-acetyl-1,1-dioxo-2-propyl-1λ6,2-benzothiazin-4-yl) benzoate
CID 23611990
2-butyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
CID 23612074
(3-benzoyl-1,1-dioxo-2-pentyl-1λ6,2-benzothiazin-4-yl) pyridine-2-carboxylate
CID 23608364
methyl benzoate;pentane
CID 142510193
(2-benzyl-1,1-dioxo-1λ6,2-benzothiazin-4-yl) 2-(2,5-dioxopyrrolidin-1-yl)acetate
CID 23612106
(111C)butyl benzoate
CID 11994383
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125
(3-benzoyl-2-methyl-1,1-dioxo-1lambda6,2-benzothiazin-4-yl) acetate
CID 2001435
(4-pentanoylphenyl) benzoate
CID 175812207
[3-benzoyl-2-(cyanomethyl)-1,1-dioxo-1lambda6,2-benzothiazin-4-yl] benzoate
CID 2055421
(3-oxoinden-1-yl) benzoate
CID 134124158

Frequently Asked Questions

What is the IUPAC name of (2-butyl-1,1-dioxo-1λ6,2-benzothiazin-4-yl) benzoate?
The IUPAC name of (2-butyl-1,1-dioxo-1λ6,2-benzothiazin-4-yl) benzoate (CID 23612078) is (2-butyl-1,1-dioxo-1λ6,2-benzothiazin-4-yl) benzoate.
What is the SMILES notation for (2-butyl-1,1-dioxo-1λ6,2-benzothiazin-4-yl) benzoate?
The canonical SMILES for (2-butyl-1,1-dioxo-1λ6,2-benzothiazin-4-yl) benzoate is CCCCN1C=C(OC(=O)c2ccccc2)c2ccccc2S1(=O)=O.
What is the InChIKey of (2-butyl-1,1-dioxo-1λ6,2-benzothiazin-4-yl) benzoate?
The InChIKey is SPUUEKSLWIGSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4S/c1-2-3-13-20-14-17(24-19(21)15-9-5-4-6-10-15)16-11-7-8-12-18(16)25(20,22)23/h4-12,14H,2-3,13H2,1H3.
What are the key properties of (2-butyl-1,1-dioxo-1λ6,2-benzothiazin-4-yl) benzoate?
(2-butyl-1,1-dioxo-1λ6,2-benzothiazin-4-yl) benzoate has a molecular weight of 357.43 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butyl-1,1-dioxo-1λ6,2-benzothiazin-4-yl) benzoate is sourced from PubChem (CID 23612078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).