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

C30H37N3O8S2 — CID 5282398

IUPACbis((Z)-but-2-enedioic acid);2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine
SMILESCCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C22H29N3S2.2C4H4O4/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24;2*5-3(6)1-2-4(7)8/h4-5,7-10,17H,3,6,11-16H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyRVBRTNPNFYFDMZ-SPIKMXEPSA-N
MW631.77 g/mol
LogP4.46
Rot. Bonds10

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

bis((Z)-but-2-enedioic acid);2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine (PubChem CID 5282398) has the molecular formula C30H37N3O8S2 and a molecular weight of 631.77 g/mol. Its IUPAC name is bis((Z)-but-2-enedioic acid);2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine.

Molecular Properties

Compound Namebis((Z)-but-2-enedioic acid);2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine
PubChem CID5282398
Molecular FormulaC30H37N3O8S2
Molecular Weight631.77 g/mol
Exact Mass631.20
IUPAC Namebis((Z)-but-2-enedioic acid);2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine
SMILESCCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C22H29N3S2.2C4H4O4/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24;2*5-3(6)1-2-4(7)8/h4-5,7-10,17H,3,6,11-16H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyRVBRTNPNFYFDMZ-SPIKMXEPSA-N
XLogP4.46
TPSA158.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.77
LogP ≤ 54.46
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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Related Compounds

Thiethylperazine
CID 5440
Prochlorperazine Maleate
CID 5281032
Aminopropazine Fumarate
CID 6433382
Perazine Dimaleate
CID 5282417
Bis(but-2-enedioic acid);2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine
CID 5462338
Tresten
CID 13234209
Torecan
CID 25010737
Phenothiazine, 3-(2-mercaptoethyl)-10-(3-(4-methylpiperazinyl)propyl)-, dimaleinate
CID 6437795
Phenothiazine, 10-(3-(4-methyl-1-piperazinyl)propyl)-, maleate
CID 6444542
Phenothiazine, 10-(N-(3-(4-methyl-1-piperazinyl)propyl)-beta-alanyl)-, trimaleate
CID 6447861
Phenothiazine, 10-(N-(2-(diethylamino)ethyl)glycyl)-, dimaleate
CID 24841491
Perazine Dimalonate
CID 167166

Frequently Asked Questions

What is the IUPAC name of bis((Z)-but-2-enedioic acid);2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine?
The IUPAC name of bis((Z)-but-2-enedioic acid);2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine (CID 5282398) is bis((Z)-but-2-enedioic acid);2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine.
What is the SMILES notation for bis((Z)-but-2-enedioic acid);2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine?
The canonical SMILES for bis((Z)-but-2-enedioic acid);2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine is CCSc1ccc2c(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);2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine?
The InChIKey is RVBRTNPNFYFDMZ-SPIKMXEPSA-N. The full InChI is InChI=1S/C22H29N3S2.2C4H4O4/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24;2*5-3(6)1-2-4(7)8/h4-5,7-10,17H,3,6,11-16H2,1-2H3;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);2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine?
bis((Z)-but-2-enedioic acid);2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine has a molecular weight of 631.77 g/mol, XLogP of 4.46, 10 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);2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine is sourced from PubChem (CID 5282398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).