(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate

C17H12N4O4S — CID 16506134

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESO=C1CSc2ccc(C(=O)OCn3nnc4ccccc4c3=O)cc2N1
InChIInChI=1S/C17H12N4O4S/c22-15-8-26-14-6-5-10(7-13(14)18-15)17(24)25-9-21-16(23)11-3-1-2-4-12(11)19-20-21/h1-7H,8-9H2,(H,18,22)
InChIKeyXPAVCPNJZLUDHZ-UHFFFAOYSA-N
MW368.37 g/mol
LogP1.65
Rot. Bonds3

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 16506134) has the molecular formula C17H12N4O4S and a molecular weight of 368.37 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
PubChem CID16506134
Molecular FormulaC17H12N4O4S
Molecular Weight368.37 g/mol
Exact Mass368.06
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESO=C1CSc2ccc(C(=O)OCn3nnc4ccccc4c3=O)cc2N1
InChIInChI=1S/C17H12N4O4S/c22-15-8-26-14-6-5-10(7-13(14)18-15)17(24)25-9-21-16(23)11-3-1-2-4-12(11)19-20-21/h1-7H,8-9H2,(H,18,22)
InChIKeyXPAVCPNJZLUDHZ-UHFFFAOYSA-N
XLogP1.65
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 1,3-benzothiazole-6-carboxylate
CID 2597298
(3-chloro-4-methylquinolin-2-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 29404651
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(1,3-dithian-2-yl)benzoate
CID 8595090
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 6-chloropyridine-3-carboxylate
CID 2636773
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(thiophene-2-carbonylamino)benzoate
CID 7997507
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(dimethylsulfamoyl)benzoate
CID 2636758
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 2539361
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-piperidin-1-ylsulfonylbenzoate
CID 2566100
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-propan-2-yloxybenzoate
CID 866910
furan-3-ylmethyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 47348563
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(2-oxopiperidin-1-yl)benzoate
CID 9475876
(2-phenyl-1,3-oxazol-4-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16505934

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate (CID 16506134) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate is O=C1CSc2ccc(C(=O)OCn3nnc4ccccc4c3=O)cc2N1.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is XPAVCPNJZLUDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O4S/c22-15-8-26-14-6-5-10(7-13(14)18-15)17(24)25-9-21-16(23)11-3-1-2-4-12(11)19-20-21/h1-7H,8-9H2,(H,18,22).
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 368.37 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 16506134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).