bis((Z)-but-2-enedioic acid);10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine

C28H33N3O8S — CID 5282417

IUPACbis((Z)-but-2-enedioic acid);10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine
SMILESCN1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H25N3S.2C4H4O4/c1-21-13-15-22(16-14-21)11-6-12-23-17-7-2-4-9-19(17)24-20-10-5-3-8-18(20)23;2*5-3(6)1-2-4(7)8/h2-5,7-10H,6,11-16H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyPQDKNYWKLCFCJU-SPIKMXEPSA-N
MW571.65 g/mol
LogP3.35
Rot. Bonds8

About bis((Z)-but-2-enedioic acid);10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine

bis((Z)-but-2-enedioic acid);10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine (PubChem CID 5282417) has the molecular formula C28H33N3O8S and a molecular weight of 571.65 g/mol. Its IUPAC name is bis((Z)-but-2-enedioic acid);10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine.

Molecular Properties

Compound Namebis((Z)-but-2-enedioic acid);10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine
PubChem CID5282417
Molecular FormulaC28H33N3O8S
Molecular Weight571.65 g/mol
Exact Mass571.20
IUPAC Namebis((Z)-but-2-enedioic acid);10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine
SMILESCN1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H25N3S.2C4H4O4/c1-21-13-15-22(16-14-21)11-6-12-23-17-7-2-4-9-19(17)24-20-10-5-3-8-18(20)23;2*5-3(6)1-2-4(7)8/h2-5,7-10H,6,11-16H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyPQDKNYWKLCFCJU-SPIKMXEPSA-N
XLogP3.35
TPSA158.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.65
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis((Z)-but-2-enedioic acid);10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis((Z)-but-2-enedioic acid);10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine?
The IUPAC name of bis((Z)-but-2-enedioic acid);10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine (CID 5282417) is bis((Z)-but-2-enedioic acid);10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine.
What is the SMILES notation for bis((Z)-but-2-enedioic acid);10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine?
The canonical SMILES for bis((Z)-but-2-enedioic acid);10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine is CN1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of bis((Z)-but-2-enedioic acid);10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine?
The InChIKey is PQDKNYWKLCFCJU-SPIKMXEPSA-N. The full InChI is InChI=1S/C20H25N3S.2C4H4O4/c1-21-13-15-22(16-14-21)11-6-12-23-17-7-2-4-9-19(17)24-20-10-5-3-8-18(20)23;2*5-3(6)1-2-4(7)8/h2-5,7-10H,6,11-16H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-.
What are the key properties of bis((Z)-but-2-enedioic acid);10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine?
bis((Z)-but-2-enedioic acid);10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine has a molecular weight of 571.65 g/mol, XLogP of 3.35, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-but-2-enedioic acid);10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine is sourced from PubChem (CID 5282417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).