(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate

C18H14N4O4S — CID 4987829

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESO=C(CC1Sc2ccccc2NC1=O)OCn1nnc2ccccc2c1=O
InChIInChI=1S/C18H14N4O4S/c23-16(9-15-17(24)19-13-7-3-4-8-14(13)27-15)26-10-22-18(25)11-5-1-2-6-12(11)20-21-22/h1-8,15H,9-10H2,(H,19,24)
InChIKeyWIUMGUAFYVEWSA-UHFFFAOYSA-N
MW382.40 g/mol
LogP1.80
Rot. Bonds4

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (PubChem CID 4987829) has the molecular formula C18H14N4O4S and a molecular weight of 382.40 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
PubChem CID4987829
Molecular FormulaC18H14N4O4S
Molecular Weight382.40 g/mol
Exact Mass382.07
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESO=C(CC1Sc2ccccc2NC1=O)OCn1nnc2ccccc2c1=O
InChIInChI=1S/C18H14N4O4S/c23-16(9-15-17(24)19-13-7-3-4-8-14(13)27-15)26-10-22-18(25)11-5-1-2-6-12(11)20-21-22/h1-8,15H,9-10H2,(H,19,24)
InChIKeyWIUMGUAFYVEWSA-UHFFFAOYSA-N
XLogP1.80
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate with MolForge

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Related Compounds

2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 693708
methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 718690
(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 4814618
(4-oxo-1,2,3-benzotriazin-3-yl)methyl pentanoate
CID 23770829
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-phenoxybutanoate
CID 2548793
[2-(cyclohexylamino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2622214
(3-methylphenyl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276927
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 42898951
(2-chloro-6-fluorophenyl)methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276636
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16506134
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 7755545

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (CID 4987829) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is O=C(CC1Sc2ccccc2NC1=O)OCn1nnc2ccccc2c1=O.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The InChIKey is WIUMGUAFYVEWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O4S/c23-16(9-15-17(24)19-13-7-3-4-8-14(13)27-15)26-10-22-18(25)11-5-1-2-6-12(11)20-21-22/h1-8,15H,9-10H2,(H,19,24).
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate has a molecular weight of 382.40 g/mol, XLogP of 1.80, 4 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 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is sourced from PubChem (CID 4987829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).