(3-acetyl-1,1-dioxo-2-propan-2-yl-1λ6,2-benzothiazin-4-yl) pentanoate

C18H23NO5S — CID 23612045

IUPAC(3-acetyl-1,1-dioxo-2-propan-2-yl-1λ6,2-benzothiazin-4-yl) pentanoate
SMILESCCCCC(=O)OC1=C(C(C)=O)N(C(C)C)S(=O)(=O)c2ccccc21
InChIInChI=1S/C18H23NO5S/c1-5-6-11-16(21)24-18-14-9-7-8-10-15(14)25(22,23)19(12(2)3)17(18)13(4)20/h7-10,12H,5-6,11H2,1-4H3
InChIKeyKONMTAJXQZYUEG-UHFFFAOYSA-N
MW365.45 g/mol
LogP3.09
Rot. Bonds6

About (3-acetyl-1,1-dioxo-2-propan-2-yl-1λ6,2-benzothiazin-4-yl) pentanoate

(3-acetyl-1,1-dioxo-2-propan-2-yl-1λ6,2-benzothiazin-4-yl) pentanoate (PubChem CID 23612045) has the molecular formula C18H23NO5S and a molecular weight of 365.45 g/mol. Its IUPAC name is (3-acetyl-1,1-dioxo-2-propan-2-yl-1λ6,2-benzothiazin-4-yl) pentanoate.

Molecular Properties

Compound Name(3-acetyl-1,1-dioxo-2-propan-2-yl-1λ6,2-benzothiazin-4-yl) pentanoate
PubChem CID23612045
Molecular FormulaC18H23NO5S
Molecular Weight365.45 g/mol
Exact Mass365.13
IUPAC Name(3-acetyl-1,1-dioxo-2-propan-2-yl-1λ6,2-benzothiazin-4-yl) pentanoate
SMILESCCCCC(=O)OC1=C(C(C)=O)N(C(C)C)S(=O)(=O)c2ccccc21
InChIInChI=1S/C18H23NO5S/c1-5-6-11-16(21)24-18-14-9-7-8-10-15(14)25(22,23)19(12(2)3)17(18)13(4)20/h7-10,12H,5-6,11H2,1-4H3
InChIKeyKONMTAJXQZYUEG-UHFFFAOYSA-N
XLogP3.09
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-acetyl-1,1-dioxo-2-propyl-1λ6,2-benzothiazin-4-yl) benzoate
CID 23611990
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
(2-diphenylphosphanylphenyl) pentanoate
CID 71406690
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
(2-pentanoyloxyphenyl) 2-methylnonanoate
CID 90024209
2-nonanoyloxybenzenecarboperoxoic acid
CID 141006695
[2-(aminomethyl)phenyl] pentanoate
CID 174757201
(3-benzoyl-1,1-dioxo-2-pentyl-1λ6,2-benzothiazin-4-yl) pyridine-2-carboxylate
CID 23608364
[3,6,7,10,11,14,15-hepta(nonanoyloxy)tetraphenylen-2-yl] nonanoate
CID 102175118
[2-methyl-3-(4-methylbenzoyl)-1,1-dioxo-1λ6,2-benzothiazin-4-yl] acetate
CID 46908010
(3-acetyl-1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-yl) 2-chlorobenzoate
CID 23612030
(2-propan-2-yloxyphenyl) octanoate
CID 573469

Frequently Asked Questions

What is the IUPAC name of (3-acetyl-1,1-dioxo-2-propan-2-yl-1λ6,2-benzothiazin-4-yl) pentanoate?
The IUPAC name of (3-acetyl-1,1-dioxo-2-propan-2-yl-1λ6,2-benzothiazin-4-yl) pentanoate (CID 23612045) is (3-acetyl-1,1-dioxo-2-propan-2-yl-1λ6,2-benzothiazin-4-yl) pentanoate.
What is the SMILES notation for (3-acetyl-1,1-dioxo-2-propan-2-yl-1λ6,2-benzothiazin-4-yl) pentanoate?
The canonical SMILES for (3-acetyl-1,1-dioxo-2-propan-2-yl-1λ6,2-benzothiazin-4-yl) pentanoate is CCCCC(=O)OC1=C(C(C)=O)N(C(C)C)S(=O)(=O)c2ccccc21.
What is the InChIKey of (3-acetyl-1,1-dioxo-2-propan-2-yl-1λ6,2-benzothiazin-4-yl) pentanoate?
The InChIKey is KONMTAJXQZYUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5S/c1-5-6-11-16(21)24-18-14-9-7-8-10-15(14)25(22,23)19(12(2)3)17(18)13(4)20/h7-10,12H,5-6,11H2,1-4H3.
What are the key properties of (3-acetyl-1,1-dioxo-2-propan-2-yl-1λ6,2-benzothiazin-4-yl) pentanoate?
(3-acetyl-1,1-dioxo-2-propan-2-yl-1λ6,2-benzothiazin-4-yl) pentanoate has a molecular weight of 365.45 g/mol, XLogP of 3.09, 6 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-propan-2-yl-1λ6,2-benzothiazin-4-yl) pentanoate is sourced from PubChem (CID 23612045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).