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

C24H28ClN3O4S — CID 6436057

IUPAC(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
InChIInChI=1S/C20H24ClN3S.C4H4O4/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;5-3(6)1-2-4(7)8/h2-3,5-8,15H,4,9-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyZYSCHNVPUOSLNC-BTJKTKAUSA-N
MW490.03 g/mol
LogP4.29
Rot. Bonds6

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

(Z)-but-2-enedioic acid;2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine (PubChem CID 6436057) has the molecular formula C24H28ClN3O4S and a molecular weight of 490.03 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine
PubChem CID6436057
Molecular FormulaC24H28ClN3O4S
Molecular Weight490.03 g/mol
Exact Mass489.15
IUPAC Name(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
InChIInChI=1S/C20H24ClN3S.C4H4O4/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;5-3(6)1-2-4(7)8/h2-3,5-8,15H,4,9-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyZYSCHNVPUOSLNC-BTJKTKAUSA-N
XLogP4.29
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.03
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
Prochlorperazine Maleate
CID 5281032
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
Tresten
CID 13234209

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine?
The IUPAC name of (Z)-but-2-enedioic acid;2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine (CID 6436057) is (Z)-but-2-enedioic acid;2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine.
What is the SMILES notation for (Z)-but-2-enedioic acid;2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine?
The canonical SMILES for (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.
What is the InChIKey of (Z)-but-2-enedioic acid;2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine?
The InChIKey is ZYSCHNVPUOSLNC-BTJKTKAUSA-N. The full InChI is InChI=1S/C20H24ClN3S.C4H4O4/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;5-3(6)1-2-4(7)8/h2-3,5-8,15H,4,9-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine?
(Z)-but-2-enedioic acid;2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine has a molecular weight of 490.03 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine is sourced from PubChem (CID 6436057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).