(E)-but-2-enedioic acid;3-(3-morpholin-4-yl-2-phenylpropyl)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one

C25H28N2O8S — CID 19074394

IUPAC(E)-but-2-enedioic acid;3-(3-morpholin-4-yl-2-phenylpropyl)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one
SMILESO=C(O)/C=C/C(=O)O.O=C1c2ccccc2CS(=O)(=O)N1CC(CN1CCOCC1)c1ccccc1
InChIInChI=1S/C21H24N2O4S.C4H4O4/c24-21-20-9-5-4-8-18(20)16-28(25,26)23(21)15-19(17-6-2-1-3-7-17)14-22-10-12-27-13-11-22;5-3(6)1-2-4(7)8/h1-9,19H,10-16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyPOKAVSLDCJNTFX-WLHGVMLRSA-N
MW516.57 g/mol
LogP1.80
Rot. Bonds7

About (E)-but-2-enedioic acid;3-(3-morpholin-4-yl-2-phenylpropyl)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one

(E)-but-2-enedioic acid;3-(3-morpholin-4-yl-2-phenylpropyl)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one (PubChem CID 19074394) has the molecular formula C25H28N2O8S and a molecular weight of 516.57 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;3-(3-morpholin-4-yl-2-phenylpropyl)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;3-(3-morpholin-4-yl-2-phenylpropyl)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one
PubChem CID19074394
Molecular FormulaC25H28N2O8S
Molecular Weight516.57 g/mol
Exact Mass516.16
IUPAC Name(E)-but-2-enedioic acid;3-(3-morpholin-4-yl-2-phenylpropyl)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one
SMILESO=C(O)/C=C/C(=O)O.O=C1c2ccccc2CS(=O)(=O)N1CC(CN1CCOCC1)c1ccccc1
InChIInChI=1S/C21H24N2O4S.C4H4O4/c24-21-20-9-5-4-8-18(20)16-28(25,26)23(21)15-19(17-6-2-1-3-7-17)14-22-10-12-27-13-11-22;5-3(6)1-2-4(7)8/h1-9,19H,10-16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyPOKAVSLDCJNTFX-WLHGVMLRSA-N
XLogP1.80
TPSA141.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.57
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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;3-(3-morpholin-4-yl-2-phenylpropyl)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one?
The IUPAC name of (E)-but-2-enedioic acid;3-(3-morpholin-4-yl-2-phenylpropyl)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one (CID 19074394) is (E)-but-2-enedioic acid;3-(3-morpholin-4-yl-2-phenylpropyl)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one.
What is the SMILES notation for (E)-but-2-enedioic acid;3-(3-morpholin-4-yl-2-phenylpropyl)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one?
The canonical SMILES for (E)-but-2-enedioic acid;3-(3-morpholin-4-yl-2-phenylpropyl)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one is O=C(O)/C=C/C(=O)O.O=C1c2ccccc2CS(=O)(=O)N1CC(CN1CCOCC1)c1ccccc1.
What is the InChIKey of (E)-but-2-enedioic acid;3-(3-morpholin-4-yl-2-phenylpropyl)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one?
The InChIKey is POKAVSLDCJNTFX-WLHGVMLRSA-N. The full InChI is InChI=1S/C21H24N2O4S.C4H4O4/c24-21-20-9-5-4-8-18(20)16-28(25,26)23(21)15-19(17-6-2-1-3-7-17)14-22-10-12-27-13-11-22;5-3(6)1-2-4(7)8/h1-9,19H,10-16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;3-(3-morpholin-4-yl-2-phenylpropyl)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one?
(E)-but-2-enedioic acid;3-(3-morpholin-4-yl-2-phenylpropyl)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one has a molecular weight of 516.57 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;3-(3-morpholin-4-yl-2-phenylpropyl)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one is sourced from PubChem (CID 19074394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).