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

C19H16N4O4S — CID 8921695

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
SMILESO=C(CCN1C(=O)CSc2ccccc21)OCn1nnc2ccccc2c1=O
InChIInChI=1S/C19H16N4O4S/c24-17-11-28-16-8-4-3-7-15(16)22(17)10-9-18(25)27-12-23-19(26)13-5-1-2-6-14(13)20-21-23/h1-8H,9-12H2
InChIKeyKYVISECBFRDIPH-UHFFFAOYSA-N
MW396.43 g/mol
LogP1.82
Rot. Bonds5

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

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate (PubChem CID 8921695) has the molecular formula C19H16N4O4S and a molecular weight of 396.43 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
PubChem CID8921695
Molecular FormulaC19H16N4O4S
Molecular Weight396.43 g/mol
Exact Mass396.09
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
SMILESO=C(CCN1C(=O)CSc2ccccc21)OCn1nnc2ccccc2c1=O
InChIInChI=1S/C19H16N4O4S/c24-17-11-28-16-8-4-3-7-15(16)22(17)10-9-18(25)27-12-23-19(26)13-5-1-2-6-14(13)20-21-23/h1-8H,9-12H2
InChIKeyKYVISECBFRDIPH-UHFFFAOYSA-N
XLogP1.82
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate (CID 8921695) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate is O=C(CCN1C(=O)CSc2ccccc21)OCn1nnc2ccccc2c1=O.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
The InChIKey is KYVISECBFRDIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4S/c24-17-11-28-16-8-4-3-7-15(16)22(17)10-9-18(25)27-12-23-19(26)13-5-1-2-6-14(13)20-21-23/h1-8H,9-12H2.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate has a molecular weight of 396.43 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 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-(3-oxo-1,4-benzothiazin-4-yl)propanoate is sourced from PubChem (CID 8921695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).