(Z)-but-2-enedioic acid;(4-methylpiperazin-1-yl)-(2-phenylsulfanylphenyl)methanone

C22H24N2O5S — CID 13167988

IUPAC(Z)-but-2-enedioic acid;(4-methylpiperazin-1-yl)-(2-phenylsulfanylphenyl)methanone
SMILESCN1CCN(C(=O)c2ccccc2Sc2ccccc2)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H20N2OS.C4H4O4/c1-19-11-13-20(14-12-19)18(21)16-9-5-6-10-17(16)22-15-7-3-2-4-8-15;5-3(6)1-2-4(7)8/h2-10H,11-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyOOUOMSHYRIDJEC-BTJKTKAUSA-N
MW428.51 g/mol
LogP2.94
Rot. Bonds5

About (Z)-but-2-enedioic acid;(4-methylpiperazin-1-yl)-(2-phenylsulfanylphenyl)methanone

(Z)-but-2-enedioic acid;(4-methylpiperazin-1-yl)-(2-phenylsulfanylphenyl)methanone (PubChem CID 13167988) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;(4-methylpiperazin-1-yl)-(2-phenylsulfanylphenyl)methanone.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;(4-methylpiperazin-1-yl)-(2-phenylsulfanylphenyl)methanone
PubChem CID13167988
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Name(Z)-but-2-enedioic acid;(4-methylpiperazin-1-yl)-(2-phenylsulfanylphenyl)methanone
SMILESCN1CCN(C(=O)c2ccccc2Sc2ccccc2)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H20N2OS.C4H4O4/c1-19-11-13-20(14-12-19)18(21)16-9-5-6-10-17(16)22-15-7-3-2-4-8-15;5-3(6)1-2-4(7)8/h2-10H,11-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyOOUOMSHYRIDJEC-BTJKTKAUSA-N
XLogP2.94
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (Z)-but-2-enedioic acid;(4-methylpiperazin-1-yl)-(2-phenylsulfanylphenyl)methanone?
The IUPAC name of (Z)-but-2-enedioic acid;(4-methylpiperazin-1-yl)-(2-phenylsulfanylphenyl)methanone (CID 13167988) is (Z)-but-2-enedioic acid;(4-methylpiperazin-1-yl)-(2-phenylsulfanylphenyl)methanone.
What is the SMILES notation for (Z)-but-2-enedioic acid;(4-methylpiperazin-1-yl)-(2-phenylsulfanylphenyl)methanone?
The canonical SMILES for (Z)-but-2-enedioic acid;(4-methylpiperazin-1-yl)-(2-phenylsulfanylphenyl)methanone is CN1CCN(C(=O)c2ccccc2Sc2ccccc2)CC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;(4-methylpiperazin-1-yl)-(2-phenylsulfanylphenyl)methanone?
The InChIKey is OOUOMSHYRIDJEC-BTJKTKAUSA-N. The full InChI is InChI=1S/C18H20N2OS.C4H4O4/c1-19-11-13-20(14-12-19)18(21)16-9-5-6-10-17(16)22-15-7-3-2-4-8-15;5-3(6)1-2-4(7)8/h2-10H,11-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;(4-methylpiperazin-1-yl)-(2-phenylsulfanylphenyl)methanone?
(Z)-but-2-enedioic acid;(4-methylpiperazin-1-yl)-(2-phenylsulfanylphenyl)methanone has a molecular weight of 428.51 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;(4-methylpiperazin-1-yl)-(2-phenylsulfanylphenyl)methanone is sourced from PubChem (CID 13167988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).