(3-acetyl-1,1-dioxo-2-propyl-1λ6,2-benzothiazin-4-yl) benzoate

C20H19NO5S — CID 23611990

IUPAC(3-acetyl-1,1-dioxo-2-propyl-1λ6,2-benzothiazin-4-yl) benzoate
SMILESCCCN1C(C(C)=O)=C(OC(=O)c2ccccc2)c2ccccc2S1(=O)=O
InChIInChI=1S/C20H19NO5S/c1-3-13-21-18(14(2)22)19(26-20(23)15-9-5-4-6-10-15)16-11-7-8-12-17(16)27(21,24)25/h4-12H,3,13H2,1-2H3
InChIKeyGWSPQEFKUVFDEC-UHFFFAOYSA-N
MW385.44 g/mol
LogP3.22
Rot. Bonds5

About (3-acetyl-1,1-dioxo-2-propyl-1λ6,2-benzothiazin-4-yl) benzoate

(3-acetyl-1,1-dioxo-2-propyl-1λ6,2-benzothiazin-4-yl) benzoate (PubChem CID 23611990) has the molecular formula C20H19NO5S and a molecular weight of 385.44 g/mol. Its IUPAC name is (3-acetyl-1,1-dioxo-2-propyl-1λ6,2-benzothiazin-4-yl) benzoate.

Molecular Properties

Compound Name(3-acetyl-1,1-dioxo-2-propyl-1λ6,2-benzothiazin-4-yl) benzoate
PubChem CID23611990
Molecular FormulaC20H19NO5S
Molecular Weight385.44 g/mol
Exact Mass385.10
IUPAC Name(3-acetyl-1,1-dioxo-2-propyl-1λ6,2-benzothiazin-4-yl) benzoate
SMILESCCCN1C(C(C)=O)=C(OC(=O)c2ccccc2)c2ccccc2S1(=O)=O
InChIInChI=1S/C20H19NO5S/c1-3-13-21-18(14(2)22)19(26-20(23)15-9-5-4-6-10-15)16-11-7-8-12-17(16)27(21,24)25/h4-12H,3,13H2,1-2H3
InChIKeyGWSPQEFKUVFDEC-UHFFFAOYSA-N
XLogP3.22
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-acetyl-1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-yl) 4-chlorobenzoate
CID 23612026
methyl 4-benzoyloxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
CID 23612155
[3-benzoyl-2-(cyanomethyl)-1,1-dioxo-1lambda6,2-benzothiazin-4-yl] benzoate
CID 2055421
(3-benzoyl-1,1-dioxo-2-pentyl-1λ6,2-benzothiazin-4-yl) pyridine-2-carboxylate
CID 23608364
(3-acetyl-1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-yl) 2-chlorobenzoate
CID 23612030
(2-butyl-1,1-dioxo-1λ6,2-benzothiazin-4-yl) benzoate
CID 23612078
(3-benzoyl-2-methyl-1,1-dioxo-1lambda6,2-benzothiazin-4-yl) acetate
CID 2001435
(3-benzoyl-1,1-dioxo-2-prop-2-enyl-1lambda6,2-benzothiazin-4-yl) 2-acetyloxybenzoate
CID 2947692
(3-acetyl-1,1-dioxo-2-propan-2-yl-1λ6,2-benzothiazin-4-yl) pentanoate
CID 23612045
ethyl 4-hydroxy-1,1-dioxo-2-phenacyl-1λ6,2-benzothiazine-3-carboxylate
CID 54728117
methyl 4-(4-chlorobenzoyl)oxy-1,1-dioxo-2-propan-2-yl-1λ6,2-benzothiazine-3-carboxylate
CID 23612209
[2-methyl-3-(4-methylbenzoyl)-1,1-dioxo-1λ6,2-benzothiazin-4-yl] acetate
CID 46908010

Frequently Asked Questions

What is the IUPAC name of (3-acetyl-1,1-dioxo-2-propyl-1λ6,2-benzothiazin-4-yl) benzoate?
The IUPAC name of (3-acetyl-1,1-dioxo-2-propyl-1λ6,2-benzothiazin-4-yl) benzoate (CID 23611990) is (3-acetyl-1,1-dioxo-2-propyl-1λ6,2-benzothiazin-4-yl) benzoate.
What is the SMILES notation for (3-acetyl-1,1-dioxo-2-propyl-1λ6,2-benzothiazin-4-yl) benzoate?
The canonical SMILES for (3-acetyl-1,1-dioxo-2-propyl-1λ6,2-benzothiazin-4-yl) benzoate is CCCN1C(C(C)=O)=C(OC(=O)c2ccccc2)c2ccccc2S1(=O)=O.
What is the InChIKey of (3-acetyl-1,1-dioxo-2-propyl-1λ6,2-benzothiazin-4-yl) benzoate?
The InChIKey is GWSPQEFKUVFDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5S/c1-3-13-21-18(14(2)22)19(26-20(23)15-9-5-4-6-10-15)16-11-7-8-12-17(16)27(21,24)25/h4-12H,3,13H2,1-2H3.
What are the key properties of (3-acetyl-1,1-dioxo-2-propyl-1λ6,2-benzothiazin-4-yl) benzoate?
(3-acetyl-1,1-dioxo-2-propyl-1λ6,2-benzothiazin-4-yl) benzoate has a molecular weight of 385.44 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyl-1,1-dioxo-2-propyl-1λ6,2-benzothiazin-4-yl) benzoate is sourced from PubChem (CID 23611990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).