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

C30H35N3O9S — CID 24839879

IUPACbis((Z)-but-2-enedioic acid);1-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C22H27N3OS.2C4H4O4/c1-17(26)18-8-9-22-20(16-18)25(19-6-3-4-7-21(19)27-22)11-5-10-24-14-12-23(2)13-15-24;2*5-3(6)1-2-4(7)8/h3-4,6-9,16H,5,10-15H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyXANLTVHMQRSBDJ-SPIKMXEPSA-N
MW613.69 g/mol
LogP3.55
Rot. Bonds9

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

bis((Z)-but-2-enedioic acid);1-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]ethanone (PubChem CID 24839879) has the molecular formula C30H35N3O9S and a molecular weight of 613.69 g/mol. Its IUPAC name is bis((Z)-but-2-enedioic acid);1-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]ethanone.

Molecular Properties

Compound Namebis((Z)-but-2-enedioic acid);1-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]ethanone
PubChem CID24839879
Molecular FormulaC30H35N3O9S
Molecular Weight613.69 g/mol
Exact Mass613.21
IUPAC Namebis((Z)-but-2-enedioic acid);1-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C22H27N3OS.2C4H4O4/c1-17(26)18-8-9-22-20(16-18)25(19-6-3-4-7-21(19)27-22)11-5-10-24-14-12-23(2)13-15-24;2*5-3(6)1-2-4(7)8/h3-4,6-9,16H,5,10-15H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyXANLTVHMQRSBDJ-SPIKMXEPSA-N
XLogP3.55
TPSA175.99 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.69
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 bis((Z)-but-2-enedioic acid);1-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]ethanone?
The IUPAC name of bis((Z)-but-2-enedioic acid);1-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]ethanone (CID 24839879) is bis((Z)-but-2-enedioic acid);1-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]ethanone.
What is the SMILES notation for bis((Z)-but-2-enedioic acid);1-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]ethanone?
The canonical SMILES for bis((Z)-but-2-enedioic acid);1-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]ethanone is CC(=O)c1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2.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);1-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]ethanone?
The InChIKey is XANLTVHMQRSBDJ-SPIKMXEPSA-N. The full InChI is InChI=1S/C22H27N3OS.2C4H4O4/c1-17(26)18-8-9-22-20(16-18)25(19-6-3-4-7-21(19)27-22)11-5-10-24-14-12-23(2)13-15-24;2*5-3(6)1-2-4(7)8/h3-4,6-9,16H,5,10-15H2,1-2H3;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);1-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]ethanone?
bis((Z)-but-2-enedioic acid);1-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]ethanone has a molecular weight of 613.69 g/mol, XLogP of 3.55, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-but-2-enedioic acid);1-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]ethanone is sourced from PubChem (CID 24839879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).