[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate

C21H20N6O3S — CID 4788327

IUPAC[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)CC2Sc3ccccc3NC2=O)n1
InChIInChI=1S/C21H20N6O3S/c1-12-6-2-3-7-13(12)24-21-26-17(25-20(22)27-21)11-30-18(28)10-16-19(29)23-14-8-4-5-9-15(14)31-16/h2-9,16H,10-11H2,1H3,(H,23,29)(H3,22,24,25,26,27)
InChIKeyICNWSDLZPGQWEN-UHFFFAOYSA-N
MW436.50 g/mol
LogP3.05
Rot. Bonds6

About [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate

[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (PubChem CID 4788327) has the molecular formula C21H20N6O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.

Molecular Properties

Compound Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
PubChem CID4788327
Molecular FormulaC21H20N6O3S
Molecular Weight436.50 g/mol
Exact Mass436.13
IUPAC Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)CC2Sc3ccccc3NC2=O)n1
InChIInChI=1S/C21H20N6O3S/c1-12-6-2-3-7-13(12)24-21-26-17(25-20(22)27-21)11-30-18(28)10-16-19(29)23-14-8-4-5-9-15(14)31-16/h2-9,16H,10-11H2,1H3,(H,23,29)(H3,22,24,25,26,27)
InChIKeyICNWSDLZPGQWEN-UHFFFAOYSA-N
XLogP3.05
TPSA132.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (CID 4788327) is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.
What is the SMILES notation for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The canonical SMILES for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is Cc1ccccc1Nc1nc(N)nc(COC(=O)CC2Sc3ccccc3NC2=O)n1.
What is the InChIKey of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The InChIKey is ICNWSDLZPGQWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3S/c1-12-6-2-3-7-13(12)24-21-26-17(25-20(22)27-21)11-30-18(28)10-16-19(29)23-14-8-4-5-9-15(14)31-16/h2-9,16H,10-11H2,1H3,(H,23,29)(H3,22,24,25,26,27).
What are the key properties of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate has a molecular weight of 436.50 g/mol, XLogP of 3.05, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is sourced from PubChem (CID 4788327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).