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

C25H27ClN2O8S — CID 67650508

IUPAC(E)-but-2-enedioic acid;1-[3-(4-chlorophenyl)propyl]-3-morpholin-4-yl-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one
SMILESO=C(O)/C=C/C(=O)O.O=C1c2ccccc2C(CCCc2ccc(Cl)cc2)S(=O)(=O)N1N1CCOCC1
InChIInChI=1S/C21H23ClN2O4S.C4H4O4/c22-17-10-8-16(9-11-17)4-3-7-20-18-5-1-2-6-19(18)21(25)24(29(20,26)27)23-12-14-28-15-13-23;5-3(6)1-2-4(7)8/h1-2,5-6,8-11,20H,3-4,7,12-15H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyVVDOQIDWYTVPEH-WLHGVMLRSA-N
MW551.02 g/mol
LogP3.15
Rot. Bonds7

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

(E)-but-2-enedioic acid;1-[3-(4-chlorophenyl)propyl]-3-morpholin-4-yl-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one (PubChem CID 67650508) has the molecular formula C25H27ClN2O8S and a molecular weight of 551.02 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-[3-(4-chlorophenyl)propyl]-3-morpholin-4-yl-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-[3-(4-chlorophenyl)propyl]-3-morpholin-4-yl-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one
PubChem CID67650508
Molecular FormulaC25H27ClN2O8S
Molecular Weight551.02 g/mol
Exact Mass550.12
IUPAC Name(E)-but-2-enedioic acid;1-[3-(4-chlorophenyl)propyl]-3-morpholin-4-yl-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one
SMILESO=C(O)/C=C/C(=O)O.O=C1c2ccccc2C(CCCc2ccc(Cl)cc2)S(=O)(=O)N1N1CCOCC1
InChIInChI=1S/C21H23ClN2O4S.C4H4O4/c22-17-10-8-16(9-11-17)4-3-7-20-18-5-1-2-6-19(18)21(25)24(29(20,26)27)23-12-14-28-15-13-23;5-3(6)1-2-4(7)8/h1-2,5-6,8-11,20H,3-4,7,12-15H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyVVDOQIDWYTVPEH-WLHGVMLRSA-N
XLogP3.15
TPSA141.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.02
LogP ≤ 53.15
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;1-[3-(4-chlorophenyl)propyl]-3-morpholin-4-yl-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one?
The IUPAC name of (E)-but-2-enedioic acid;1-[3-(4-chlorophenyl)propyl]-3-morpholin-4-yl-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one (CID 67650508) is (E)-but-2-enedioic acid;1-[3-(4-chlorophenyl)propyl]-3-morpholin-4-yl-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one.
What is the SMILES notation for (E)-but-2-enedioic acid;1-[3-(4-chlorophenyl)propyl]-3-morpholin-4-yl-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one?
The canonical SMILES for (E)-but-2-enedioic acid;1-[3-(4-chlorophenyl)propyl]-3-morpholin-4-yl-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one is O=C(O)/C=C/C(=O)O.O=C1c2ccccc2C(CCCc2ccc(Cl)cc2)S(=O)(=O)N1N1CCOCC1.
What is the InChIKey of (E)-but-2-enedioic acid;1-[3-(4-chlorophenyl)propyl]-3-morpholin-4-yl-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one?
The InChIKey is VVDOQIDWYTVPEH-WLHGVMLRSA-N. The full InChI is InChI=1S/C21H23ClN2O4S.C4H4O4/c22-17-10-8-16(9-11-17)4-3-7-20-18-5-1-2-6-19(18)21(25)24(29(20,26)27)23-12-14-28-15-13-23;5-3(6)1-2-4(7)8/h1-2,5-6,8-11,20H,3-4,7,12-15H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-[3-(4-chlorophenyl)propyl]-3-morpholin-4-yl-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one?
(E)-but-2-enedioic acid;1-[3-(4-chlorophenyl)propyl]-3-morpholin-4-yl-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one has a molecular weight of 551.02 g/mol, XLogP of 3.15, 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;1-[3-(4-chlorophenyl)propyl]-3-morpholin-4-yl-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one is sourced from PubChem (CID 67650508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).