(3-benzoyl-2-ethyl-1,1-dioxo-1lambda6,2-benzothiazin-4-yl) 2-methoxybenzoate

C25H21NO6S — CID 1307194

IUPAC(3-benzoyl-2-ethyl-1,1-dioxo-1lambda6,2-benzothiazin-4-yl) 2-methoxybenzoate
SMILESCCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccccc2OC)c2ccccc2S1(=O)=O
InChIInChI=1S/C25H21NO6S/c1-3-26-22(23(27)17-11-5-4-6-12-17)24(19-14-8-10-16-21(19)33(26,29)30)32-25(28)18-13-7-9-15-20(18)31-2/h4-16H,3H2,1-2H3
InChIKeyPGXWMQHVYAXYAA-UHFFFAOYSA-N
MW463.51 g/mol
LogP4.13
Rot. Bonds6

About (3-benzoyl-2-ethyl-1,1-dioxo-1lambda6,2-benzothiazin-4-yl) 2-methoxybenzoate

(3-benzoyl-2-ethyl-1,1-dioxo-1lambda6,2-benzothiazin-4-yl) 2-methoxybenzoate (PubChem CID 1307194) has the molecular formula C25H21NO6S and a molecular weight of 463.51 g/mol. Its IUPAC name is (3-benzoyl-2-ethyl-1,1-dioxo-1lambda6,2-benzothiazin-4-yl) 2-methoxybenzoate.

Molecular Properties

Compound Name(3-benzoyl-2-ethyl-1,1-dioxo-1lambda6,2-benzothiazin-4-yl) 2-methoxybenzoate
PubChem CID1307194
Molecular FormulaC25H21NO6S
Molecular Weight463.51 g/mol
Exact Mass463.11
IUPAC Name(3-benzoyl-2-ethyl-1,1-dioxo-1lambda6,2-benzothiazin-4-yl) 2-methoxybenzoate
SMILESCCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccccc2OC)c2ccccc2S1(=O)=O
InChIInChI=1S/C25H21NO6S/c1-3-26-22(23(27)17-11-5-4-6-12-17)24(19-14-8-10-16-21(19)33(26,29)30)32-25(28)18-13-7-9-15-20(18)31-2/h4-16H,3H2,1-2H3
InChIKeyPGXWMQHVYAXYAA-UHFFFAOYSA-N
XLogP4.13
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-benzoyl-2-ethyl-1,1-dioxo-1lambda6,2-benzothiazin-4-yl) 2-methoxybenzoate?
The IUPAC name of (3-benzoyl-2-ethyl-1,1-dioxo-1lambda6,2-benzothiazin-4-yl) 2-methoxybenzoate (CID 1307194) is (3-benzoyl-2-ethyl-1,1-dioxo-1lambda6,2-benzothiazin-4-yl) 2-methoxybenzoate.
What is the SMILES notation for (3-benzoyl-2-ethyl-1,1-dioxo-1lambda6,2-benzothiazin-4-yl) 2-methoxybenzoate?
The canonical SMILES for (3-benzoyl-2-ethyl-1,1-dioxo-1lambda6,2-benzothiazin-4-yl) 2-methoxybenzoate is CCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccccc2OC)c2ccccc2S1(=O)=O.
What is the InChIKey of (3-benzoyl-2-ethyl-1,1-dioxo-1lambda6,2-benzothiazin-4-yl) 2-methoxybenzoate?
The InChIKey is PGXWMQHVYAXYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO6S/c1-3-26-22(23(27)17-11-5-4-6-12-17)24(19-14-8-10-16-21(19)33(26,29)30)32-25(28)18-13-7-9-15-20(18)31-2/h4-16H,3H2,1-2H3.
What are the key properties of (3-benzoyl-2-ethyl-1,1-dioxo-1lambda6,2-benzothiazin-4-yl) 2-methoxybenzoate?
(3-benzoyl-2-ethyl-1,1-dioxo-1lambda6,2-benzothiazin-4-yl) 2-methoxybenzoate has a molecular weight of 463.51 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoyl-2-ethyl-1,1-dioxo-1lambda6,2-benzothiazin-4-yl) 2-methoxybenzoate is sourced from PubChem (CID 1307194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).