[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate

C15H16N6O5S — CID 16575648

IUPAC[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
SMILESCN(C)c1nc(N)nc(COC(=O)CN2C(=O)c3ccccc3S2(=O)=O)n1
InChIInChI=1S/C15H16N6O5S/c1-20(2)15-18-11(17-14(16)19-15)8-26-12(22)7-21-13(23)9-5-3-4-6-10(9)27(21,24)25/h3-6H,7-8H2,1-2H3,(H2,16,17,18,19)
InChIKeyWJYUXOPKRVXGNQ-UHFFFAOYSA-N
MW392.40 g/mol
LogP-0.59
Rot. Bonds5

About [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate

[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate (PubChem CID 16575648) has the molecular formula C15H16N6O5S and a molecular weight of 392.40 g/mol. Its IUPAC name is [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate.

Molecular Properties

Compound Name[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
PubChem CID16575648
Molecular FormulaC15H16N6O5S
Molecular Weight392.40 g/mol
Exact Mass392.09
IUPAC Name[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
SMILESCN(C)c1nc(N)nc(COC(=O)CN2C(=O)c3ccccc3S2(=O)=O)n1
InChIInChI=1S/C15H16N6O5S/c1-20(2)15-18-11(17-14(16)19-15)8-26-12(22)7-21-13(23)9-5-3-4-6-10(9)27(21,24)25/h3-6H,7-8H2,1-2H3,(H2,16,17,18,19)
InChIKeyWJYUXOPKRVXGNQ-UHFFFAOYSA-N
XLogP-0.59
TPSA148.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate?
The IUPAC name of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate (CID 16575648) is [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate.
What is the SMILES notation for [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate?
The canonical SMILES for [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate is CN(C)c1nc(N)nc(COC(=O)CN2C(=O)c3ccccc3S2(=O)=O)n1.
What is the InChIKey of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate?
The InChIKey is WJYUXOPKRVXGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O5S/c1-20(2)15-18-11(17-14(16)19-15)8-26-12(22)7-21-13(23)9-5-3-4-6-10(9)27(21,24)25/h3-6H,7-8H2,1-2H3,(H2,16,17,18,19).
What are the key properties of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate?
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate has a molecular weight of 392.40 g/mol, XLogP of -0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate is sourced from PubChem (CID 16575648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).