(3-benzoyl-2-methyl-1,1-dioxo-1lambda6,2-benzothiazin-4-yl) acetate

C18H15NO5S — CID 2001435

IUPAC(3-benzoyl-2-methyl-1,1-dioxo-1lambda6,2-benzothiazin-4-yl) acetate
SMILESCC(=O)OC1=C(C(=O)c2ccccc2)N(C)S(=O)(=O)c2ccccc21
InChIInChI=1S/C18H15NO5S/c1-12(20)24-18-14-10-6-7-11-15(14)25(22,23)19(2)16(18)17(21)13-8-4-3-5-9-13/h3-11H,1-2H3
InChIKeyDYGMXQLCCKIDFD-UHFFFAOYSA-N
MW357.39 g/mol
LogP2.44
Rot. Bonds3

About (3-benzoyl-2-methyl-1,1-dioxo-1lambda6,2-benzothiazin-4-yl) acetate

(3-benzoyl-2-methyl-1,1-dioxo-1lambda6,2-benzothiazin-4-yl) acetate (PubChem CID 2001435) has the molecular formula C18H15NO5S and a molecular weight of 357.39 g/mol. Its IUPAC name is (3-benzoyl-2-methyl-1,1-dioxo-1lambda6,2-benzothiazin-4-yl) acetate.

Molecular Properties

Compound Name(3-benzoyl-2-methyl-1,1-dioxo-1lambda6,2-benzothiazin-4-yl) acetate
PubChem CID2001435
Molecular FormulaC18H15NO5S
Molecular Weight357.39 g/mol
Exact Mass357.07
IUPAC Name(3-benzoyl-2-methyl-1,1-dioxo-1lambda6,2-benzothiazin-4-yl) acetate
SMILESCC(=O)OC1=C(C(=O)c2ccccc2)N(C)S(=O)(=O)c2ccccc21
InChIInChI=1S/C18H15NO5S/c1-12(20)24-18-14-10-6-7-11-15(14)25(22,23)19(2)16(18)17(21)13-8-4-3-5-9-13/h3-11H,1-2H3
InChIKeyDYGMXQLCCKIDFD-UHFFFAOYSA-N
XLogP2.44
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-methyl-3-(4-methylbenzoyl)-1,1-dioxo-1λ6,2-benzothiazin-4-yl] acetate
CID 46908010
methyl 4-benzoyloxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
CID 23612155
(2-methyl-4-methylsulfonyloxy-1,1-dioxo-1λ6,2-benzothiazin-3-yl) acetate
CID 175240910
(3-benzoyl-1,1-dioxo-2-prop-2-enyl-1lambda6,2-benzothiazin-4-yl) 2-acetyloxybenzoate
CID 2947692
(3-acetyl-1,1-dioxo-2-propyl-1λ6,2-benzothiazin-4-yl) benzoate
CID 23611990
[3-benzoyl-2-(cyanomethyl)-1,1-dioxo-1lambda6,2-benzothiazin-4-yl] benzoate
CID 2055421
methyl 4-(2-methoxybenzoyl)oxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
CID 23612158
(3-benzoyl-1,1-dioxo-2-pentyl-1λ6,2-benzothiazin-4-yl) pyridine-2-carboxylate
CID 23608364
2-methyl-1,1-dioxo-4-phenylmethoxy-1λ6,2-benzothiazine-3-carboxamide
CID 141053314
(4-butoxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone;(2-methyl-1,1-dioxo-4-propoxy-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone
CID 158330362
4-[hydroxy-(2-methyl-1,1,4-trioxo-1λ6,2-benzothiazin-3-ylidene)methyl]benzoic acid
CID 67764766
benzyl 4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
CID 54703132

Frequently Asked Questions

What is the IUPAC name of (3-benzoyl-2-methyl-1,1-dioxo-1lambda6,2-benzothiazin-4-yl) acetate?
The IUPAC name of (3-benzoyl-2-methyl-1,1-dioxo-1lambda6,2-benzothiazin-4-yl) acetate (CID 2001435) is (3-benzoyl-2-methyl-1,1-dioxo-1lambda6,2-benzothiazin-4-yl) acetate.
What is the SMILES notation for (3-benzoyl-2-methyl-1,1-dioxo-1lambda6,2-benzothiazin-4-yl) acetate?
The canonical SMILES for (3-benzoyl-2-methyl-1,1-dioxo-1lambda6,2-benzothiazin-4-yl) acetate is CC(=O)OC1=C(C(=O)c2ccccc2)N(C)S(=O)(=O)c2ccccc21.
What is the InChIKey of (3-benzoyl-2-methyl-1,1-dioxo-1lambda6,2-benzothiazin-4-yl) acetate?
The InChIKey is DYGMXQLCCKIDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5S/c1-12(20)24-18-14-10-6-7-11-15(14)25(22,23)19(2)16(18)17(21)13-8-4-3-5-9-13/h3-11H,1-2H3.
What are the key properties of (3-benzoyl-2-methyl-1,1-dioxo-1lambda6,2-benzothiazin-4-yl) acetate?
(3-benzoyl-2-methyl-1,1-dioxo-1lambda6,2-benzothiazin-4-yl) acetate has a molecular weight of 357.39 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoyl-2-methyl-1,1-dioxo-1lambda6,2-benzothiazin-4-yl) acetate is sourced from PubChem (CID 2001435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).