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

C28H32ClN3O8S — CID 5281032

IUPACbis((Z)-but-2-enedioic acid);2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine
SMILESCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H24ClN3S.2C4H4O4/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24;2*5-3(6)1-2-4(7)8/h2-3,5-8,15H,4,9-14H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyDSKIOWHQLUWFLG-SPIKMXEPSA-N
MW606.10 g/mol
LogP4.00
Rot. Bonds8

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

bis((Z)-but-2-enedioic acid);2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine (PubChem CID 5281032) has the molecular formula C28H32ClN3O8S and a molecular weight of 606.10 g/mol. Its IUPAC name is bis((Z)-but-2-enedioic acid);2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine.

Molecular Properties

Compound Namebis((Z)-but-2-enedioic acid);2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine
PubChem CID5281032
Molecular FormulaC28H32ClN3O8S
Molecular Weight606.10 g/mol
Exact Mass605.16
IUPAC Namebis((Z)-but-2-enedioic acid);2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine
SMILESCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H24ClN3S.2C4H4O4/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24;2*5-3(6)1-2-4(7)8/h2-3,5-8,15H,4,9-14H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyDSKIOWHQLUWFLG-SPIKMXEPSA-N
XLogP4.00
TPSA158.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.10
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Perphenazine
CID 4748
Prochlorperazine
CID 4917
Thiethylperazine Maleate
CID 5282398
Thiopropazate
CID 6762
Aminopropazine Fumarate
CID 6433382
Thiopropazate hydrochloride
CID 67416
Perphenazine dihydrochloride
CID 74835
Perazine Dimaleate
CID 5282417
1-(2-chloro-10H-phenothiazin-10-yl)-3-(4-methylpiperazin-1-yl)propan-1-one
CID 661699
butanedioic acid;(2-chlorophenothiazin-10-yl)-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)methanone
CID 16682416
Bis(but-2-enedioic acid);2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine
CID 5462338
Compazine maleate
CID 6436057

Frequently Asked Questions

What is the IUPAC name of bis((Z)-but-2-enedioic acid);2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine?
The IUPAC name of bis((Z)-but-2-enedioic acid);2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine (CID 5281032) is bis((Z)-but-2-enedioic acid);2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine.
What is the SMILES notation for bis((Z)-but-2-enedioic acid);2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine?
The canonical SMILES for bis((Z)-but-2-enedioic acid);2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine is CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)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);2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine?
The InChIKey is DSKIOWHQLUWFLG-SPIKMXEPSA-N. The full InChI is InChI=1S/C20H24ClN3S.2C4H4O4/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24;2*5-3(6)1-2-4(7)8/h2-3,5-8,15H,4,9-14H2,1H3;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);2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine?
bis((Z)-but-2-enedioic acid);2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine has a molecular weight of 606.10 g/mol, XLogP of 4.00, 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);2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine is sourced from PubChem (CID 5281032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).