(E)-but-2-enedioic acid;tetrakis(4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide)

C64H56N12O20S4 — CID 139145416

IUPAC(E)-but-2-enedioic acid;tetrakis(4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide)
SMILESCN1C(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.O=C(O)/C=C/C(=O)O
InChIInChI=1S/4C15H13N3O4S.C4H4O4/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;5-3(6)1-2-4(7)8/h4*2-9,19H,1H3,(H,16,17,20);1-2H,(H,5,6)(H,7,8)/b;;;;2-1+
InChIKeyOXNNZDBTXMDNCN-XXDYAVNCSA-N
MW1441.48 g/mol
LogP6.04
Rot. Bonds10

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

(E)-but-2-enedioic acid;tetrakis(4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide) (PubChem CID 139145416) has the molecular formula C64H56N12O20S4 and a molecular weight of 1441.48 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;tetrakis(4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide).

Molecular Properties

Compound Name(E)-but-2-enedioic acid;tetrakis(4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide)
PubChem CID139145416
Molecular FormulaC64H56N12O20S4
Molecular Weight1441.48 g/mol
Exact Mass1440.26
IUPAC Name(E)-but-2-enedioic acid;tetrakis(4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide)
SMILESCN1C(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.O=C(O)/C=C/C(=O)O
InChIInChI=1S/4C15H13N3O4S.C4H4O4/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;5-3(6)1-2-4(7)8/h4*2-9,19H,1H3,(H,16,17,20);1-2H,(H,5,6)(H,7,8)/b;;;;2-1+
InChIKeyOXNNZDBTXMDNCN-XXDYAVNCSA-N
XLogP6.04
TPSA473.00 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds10
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001441.48
LogP ≤ 56.04
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;tetrakis(4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide)?
The IUPAC name of (E)-but-2-enedioic acid;tetrakis(4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide) (CID 139145416) is (E)-but-2-enedioic acid;tetrakis(4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide).
What is the SMILES notation for (E)-but-2-enedioic acid;tetrakis(4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide)?
The canonical SMILES for (E)-but-2-enedioic acid;tetrakis(4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide) is 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.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;tetrakis(4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide)?
The InChIKey is OXNNZDBTXMDNCN-XXDYAVNCSA-N. The full InChI is InChI=1S/4C15H13N3O4S.C4H4O4/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;5-3(6)1-2-4(7)8/h4*2-9,19H,1H3,(H,16,17,20);1-2H,(H,5,6)(H,7,8)/b;;;;2-1+.
What are the key properties of (E)-but-2-enedioic acid;tetrakis(4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide)?
(E)-but-2-enedioic acid;tetrakis(4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide) has a molecular weight of 1441.48 g/mol, XLogP of 6.04, 10 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;tetrakis(4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide) is sourced from PubChem (CID 139145416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).