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

C24H19NO5S — CID 1303196

IUPAC(3-benzoyl-2-methyl-1,1-dioxo-1lambda6,2-benzothiazin-4-yl) 4-methylbenzoate
SMILESCc1ccc(C(=O)OC2=C(C(=O)c3ccccc3)N(C)S(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C24H19NO5S/c1-16-12-14-18(15-13-16)24(27)30-23-19-10-6-7-11-20(19)31(28,29)25(2)21(23)22(26)17-8-4-3-5-9-17/h3-15H,1-2H3
InChIKeyIBGHHJGJVBAOEO-UHFFFAOYSA-N
MW433.49 g/mol
LogP4.04
Rot. Bonds4

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

(3-benzoyl-2-methyl-1,1-dioxo-1lambda6,2-benzothiazin-4-yl) 4-methylbenzoate (PubChem CID 1303196) has the molecular formula C24H19NO5S and a molecular weight of 433.49 g/mol. Its IUPAC name is (3-benzoyl-2-methyl-1,1-dioxo-1lambda6,2-benzothiazin-4-yl) 4-methylbenzoate.

Molecular Properties

Compound Name(3-benzoyl-2-methyl-1,1-dioxo-1lambda6,2-benzothiazin-4-yl) 4-methylbenzoate
PubChem CID1303196
Molecular FormulaC24H19NO5S
Molecular Weight433.49 g/mol
Exact Mass433.10
IUPAC Name(3-benzoyl-2-methyl-1,1-dioxo-1lambda6,2-benzothiazin-4-yl) 4-methylbenzoate
SMILESCc1ccc(C(=O)OC2=C(C(=O)c3ccccc3)N(C)S(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C24H19NO5S/c1-16-12-14-18(15-13-16)24(27)30-23-19-10-6-7-11-20(19)31(28,29)25(2)21(23)22(26)17-8-4-3-5-9-17/h3-15H,1-2H3
InChIKeyIBGHHJGJVBAOEO-UHFFFAOYSA-N
XLogP4.04
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3-benzoyl-2-methyl-1,1-dioxo-1lambda6,2-benzothiazin-4-yl) 4-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-benzoyl-2-methyl-1,1-dioxo-1lambda6,2-benzothiazin-4-yl) 4-methylbenzoate?
The IUPAC name of (3-benzoyl-2-methyl-1,1-dioxo-1lambda6,2-benzothiazin-4-yl) 4-methylbenzoate (CID 1303196) is (3-benzoyl-2-methyl-1,1-dioxo-1lambda6,2-benzothiazin-4-yl) 4-methylbenzoate.
What is the SMILES notation for (3-benzoyl-2-methyl-1,1-dioxo-1lambda6,2-benzothiazin-4-yl) 4-methylbenzoate?
The canonical SMILES for (3-benzoyl-2-methyl-1,1-dioxo-1lambda6,2-benzothiazin-4-yl) 4-methylbenzoate is Cc1ccc(C(=O)OC2=C(C(=O)c3ccccc3)N(C)S(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of (3-benzoyl-2-methyl-1,1-dioxo-1lambda6,2-benzothiazin-4-yl) 4-methylbenzoate?
The InChIKey is IBGHHJGJVBAOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO5S/c1-16-12-14-18(15-13-16)24(27)30-23-19-10-6-7-11-20(19)31(28,29)25(2)21(23)22(26)17-8-4-3-5-9-17/h3-15H,1-2H3.
What are the key properties of (3-benzoyl-2-methyl-1,1-dioxo-1lambda6,2-benzothiazin-4-yl) 4-methylbenzoate?
(3-benzoyl-2-methyl-1,1-dioxo-1lambda6,2-benzothiazin-4-yl) 4-methylbenzoate has a molecular weight of 433.49 g/mol, XLogP of 4.04, 4 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) 4-methylbenzoate is sourced from PubChem (CID 1303196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).