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

C23H26N2O5S — CID 13167990

IUPAC(Z)-but-2-enedioic acid;[2-(2-methylphenyl)sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1ccccc1Sc1ccccc1C(=O)N1CCN(C)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H22N2OS.C4H4O4/c1-15-7-3-5-9-17(15)23-18-10-6-4-8-16(18)19(22)21-13-11-20(2)12-14-21;5-3(6)1-2-4(7)8/h3-10H,11-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyWHJMUVNFTYGTKE-BTJKTKAUSA-N
MW442.54 g/mol
LogP3.25
Rot. Bonds5

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

(Z)-but-2-enedioic acid;[2-(2-methylphenyl)sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 13167990) has the molecular formula C23H26N2O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;[2-(2-methylphenyl)sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;[2-(2-methylphenyl)sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID13167990
Molecular FormulaC23H26N2O5S
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC Name(Z)-but-2-enedioic acid;[2-(2-methylphenyl)sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1ccccc1Sc1ccccc1C(=O)N1CCN(C)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H22N2OS.C4H4O4/c1-15-7-3-5-9-17(15)23-18-10-6-4-8-16(18)19(22)21-13-11-20(2)12-14-21;5-3(6)1-2-4(7)8/h3-10H,11-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyWHJMUVNFTYGTKE-BTJKTKAUSA-N
XLogP3.25
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.25
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;[2-(2-methylphenyl)sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of (Z)-but-2-enedioic acid;[2-(2-methylphenyl)sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone (CID 13167990) is (Z)-but-2-enedioic acid;[2-(2-methylphenyl)sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (Z)-but-2-enedioic acid;[2-(2-methylphenyl)sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for (Z)-but-2-enedioic acid;[2-(2-methylphenyl)sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone is Cc1ccccc1Sc1ccccc1C(=O)N1CCN(C)CC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;[2-(2-methylphenyl)sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is WHJMUVNFTYGTKE-BTJKTKAUSA-N. The full InChI is InChI=1S/C19H22N2OS.C4H4O4/c1-15-7-3-5-9-17(15)23-18-10-6-4-8-16(18)19(22)21-13-11-20(2)12-14-21;5-3(6)1-2-4(7)8/h3-10H,11-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;[2-(2-methylphenyl)sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone?
(Z)-but-2-enedioic acid;[2-(2-methylphenyl)sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 442.54 g/mol, XLogP of 3.25, 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;[2-(2-methylphenyl)sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 13167990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).