4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide;[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] (E)-3-phenylprop-2-enoate

C39H32N6O9S2 — CID 70146094

IUPAC4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide;[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] (E)-3-phenylprop-2-enoate
SMILESCN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O.CN1C(C(=O)Nc2ccccn2)=C(OC(=O)/C=C/c2ccccc2)c2ccccc2S1(=O)=O
InChIInChI=1S/C24H19N3O5S.C15H13N3O4S/c1-27-22(24(29)26-20-13-7-8-16-25-20)23(18-11-5-6-12-19(18)33(27,30)31)32-21(28)15-14-17-9-3-2-4-10-17;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/h2-16H,1H3,(H,25,26,29);2-9,19H,1H3,(H,16,17,20)/b15-14+;
InChIKeyKCNCCHSUSNSMHR-WPDLWGESSA-N
MW792.85 g/mol
LogP4.86
Rot. Bonds7

About 4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide;[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] (E)-3-phenylprop-2-enoate

4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide;[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] (E)-3-phenylprop-2-enoate (PubChem CID 70146094) has the molecular formula C39H32N6O9S2 and a molecular weight of 792.85 g/mol. Its IUPAC name is 4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide;[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide;[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] (E)-3-phenylprop-2-enoate
PubChem CID70146094
Molecular FormulaC39H32N6O9S2
Molecular Weight792.85 g/mol
Exact Mass792.17
IUPAC Name4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide;[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] (E)-3-phenylprop-2-enoate
SMILESCN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O.CN1C(C(=O)Nc2ccccn2)=C(OC(=O)/C=C/c2ccccc2)c2ccccc2S1(=O)=O
InChIInChI=1S/C24H19N3O5S.C15H13N3O4S/c1-27-22(24(29)26-20-13-7-8-16-25-20)23(18-11-5-6-12-19(18)33(27,30)31)32-21(28)15-14-17-9-3-2-4-10-17;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/h2-16H,1H3,(H,25,26,29);2-9,19H,1H3,(H,16,17,20)/b15-14+;
InChIKeyKCNCCHSUSNSMHR-WPDLWGESSA-N
XLogP4.86
TPSA205.27 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.85
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide;[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] (E)-3-phenylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide;[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of 4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide;[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] (E)-3-phenylprop-2-enoate (CID 70146094) is 4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide;[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for 4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide;[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for 4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide;[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] (E)-3-phenylprop-2-enoate is CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O.CN1C(C(=O)Nc2ccccn2)=C(OC(=O)/C=C/c2ccccc2)c2ccccc2S1(=O)=O.
What is the InChIKey of 4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide;[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is KCNCCHSUSNSMHR-WPDLWGESSA-N. The full InChI is InChI=1S/C24H19N3O5S.C15H13N3O4S/c1-27-22(24(29)26-20-13-7-8-16-25-20)23(18-11-5-6-12-19(18)33(27,30)31)32-21(28)15-14-17-9-3-2-4-10-17;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/h2-16H,1H3,(H,25,26,29);2-9,19H,1H3,(H,16,17,20)/b15-14+;.
What are the key properties of 4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide;[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] (E)-3-phenylprop-2-enoate?
4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide;[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 792.85 g/mol, XLogP of 4.86, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide;[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 70146094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).