(Z)-but-2-enedioic acid;[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone

C23H26N2O6S — CID 24842188

IUPAC(Z)-but-2-enedioic acid;[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccccc2Sc2ccccc2CO)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H22N2O2S.C4H4O4/c1-20-10-12-21(13-11-20)19(23)16-7-3-5-9-18(16)24-17-8-4-2-6-15(17)14-22;5-3(6)1-2-4(7)8/h2-9,22H,10-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyMOCCRNVKCYHMMK-BTJKTKAUSA-N
MW458.54 g/mol
LogP2.43
Rot. Bonds6

About (Z)-but-2-enedioic acid;[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone

(Z)-but-2-enedioic acid;[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 24842188) has the molecular formula C23H26N2O6S and a molecular weight of 458.54 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID24842188
Molecular FormulaC23H26N2O6S
Molecular Weight458.54 g/mol
Exact Mass458.15
IUPAC Name(Z)-but-2-enedioic acid;[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccccc2Sc2ccccc2CO)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H22N2O2S.C4H4O4/c1-20-10-12-21(13-11-20)19(23)16-7-3-5-9-18(16)24-17-8-4-2-6-15(17)14-22;5-3(6)1-2-4(7)8/h2-9,22H,10-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyMOCCRNVKCYHMMK-BTJKTKAUSA-N
XLogP2.43
TPSA118.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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;[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of (Z)-but-2-enedioic acid;[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone (CID 24842188) is (Z)-but-2-enedioic acid;[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (Z)-but-2-enedioic acid;[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for (Z)-but-2-enedioic acid;[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccccc2Sc2ccccc2CO)CC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is MOCCRNVKCYHMMK-BTJKTKAUSA-N. The full InChI is InChI=1S/C19H22N2O2S.C4H4O4/c1-20-10-12-21(13-11-20)19(23)16-7-3-5-9-18(16)24-17-8-4-2-6-15(17)14-22;5-3(6)1-2-4(7)8/h2-9,22H,10-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone?
(Z)-but-2-enedioic acid;[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 458.54 g/mol, XLogP of 2.43, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 24842188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).