1,4-dioxane;tetrakis(4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide)

C64H60N12O18S4 — CID 139145418

IUPAC1,4-dioxane;tetrakis(4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide)
SMILESC1COCCO1.CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O.CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O.CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O.CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O
InChIInChI=1S/4C15H13N3O4S.C4H8O2/c4*1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22;1-2-6-4-3-5-1/h4*2-9,19H,1H3,(H,16,17,20);1-4H2
InChIKeyCUIXGOGJLNZSAD-UHFFFAOYSA-N
MW1413.52 g/mol
LogP6.36
Rot. Bonds8

About 1,4-dioxane;tetrakis(4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide)

1,4-dioxane;tetrakis(4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide) (PubChem CID 139145418) has the molecular formula C64H60N12O18S4 and a molecular weight of 1413.52 g/mol. Its IUPAC name is 1,4-dioxane;tetrakis(4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide).

Molecular Properties

Compound Name1,4-dioxane;tetrakis(4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide)
PubChem CID139145418
Molecular FormulaC64H60N12O18S4
Molecular Weight1413.52 g/mol
Exact Mass1412.30
IUPAC Name1,4-dioxane;tetrakis(4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide)
SMILESC1COCCO1.CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O.CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O.CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O.CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O
InChIInChI=1S/4C15H13N3O4S.C4H8O2/c4*1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22;1-2-6-4-3-5-1/h4*2-9,19H,1H3,(H,16,17,20);1-4H2
InChIKeyCUIXGOGJLNZSAD-UHFFFAOYSA-N
XLogP6.36
TPSA416.86 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds8
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001413.52
LogP ≤ 56.36
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxane;tetrakis(4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide)?
The IUPAC name of 1,4-dioxane;tetrakis(4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide) (CID 139145418) is 1,4-dioxane;tetrakis(4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide).
What is the SMILES notation for 1,4-dioxane;tetrakis(4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide)?
The canonical SMILES for 1,4-dioxane;tetrakis(4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide) is C1COCCO1.CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O.CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O.CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O.CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O.
What is the InChIKey of 1,4-dioxane;tetrakis(4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide)?
The InChIKey is CUIXGOGJLNZSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/4C15H13N3O4S.C4H8O2/c4*1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22;1-2-6-4-3-5-1/h4*2-9,19H,1H3,(H,16,17,20);1-4H2.
What are the key properties of 1,4-dioxane;tetrakis(4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide)?
1,4-dioxane;tetrakis(4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide) has a molecular weight of 1413.52 g/mol, XLogP of 6.36, 8 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxane;tetrakis(4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide) is sourced from PubChem (CID 139145418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).