butanedioic acid;bis(4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide)

C34H32N6O12S2 — CID 139062847

IUPACbutanedioic acid;bis(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.O=C(O)CCC(=O)O
InChIInChI=1S/2C15H13N3O4S.C4H6O4/c2*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/h2*2-9,19H,1H3,(H,16,17,20);1-2H2,(H,5,6)(H,7,8)
InChIKeyCURVQVVEKKIGRC-UHFFFAOYSA-N
MW780.79 g/mol
LogP3.10
Rot. Bonds7

About butanedioic acid;bis(4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide)

butanedioic acid;bis(4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide) (PubChem CID 139062847) has the molecular formula C34H32N6O12S2 and a molecular weight of 780.79 g/mol. Its IUPAC name is butanedioic acid;bis(4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide).

Molecular Properties

Compound Namebutanedioic acid;bis(4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide)
PubChem CID139062847
Molecular FormulaC34H32N6O12S2
Molecular Weight780.79 g/mol
Exact Mass780.15
IUPAC Namebutanedioic acid;bis(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.O=C(O)CCC(=O)O
InChIInChI=1S/2C15H13N3O4S.C4H6O4/c2*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/h2*2-9,19H,1H3,(H,16,17,20);1-2H2,(H,5,6)(H,7,8)
InChIKeyCURVQVVEKKIGRC-UHFFFAOYSA-N
XLogP3.10
TPSA273.80 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.79
LogP ≤ 53.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;bis(4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide)?
The IUPAC name of butanedioic acid;bis(4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide) (CID 139062847) is butanedioic acid;bis(4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide).
What is the SMILES notation for butanedioic acid;bis(4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide)?
The canonical SMILES for butanedioic acid;bis(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.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;bis(4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide)?
The InChIKey is CURVQVVEKKIGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H13N3O4S.C4H6O4/c2*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/h2*2-9,19H,1H3,(H,16,17,20);1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;bis(4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide)?
butanedioic acid;bis(4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide) has a molecular weight of 780.79 g/mol, XLogP of 3.10, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;bis(4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide) is sourced from PubChem (CID 139062847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).