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

C26H33N3O4S2 — CID 13234209

IUPAC(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
InChIInChI=1S/C22H29N3S2.C4H4O4/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;5-3(6)1-2-4(7)8/h4-5,7-10,17H,3,6,11-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyFBZFLZSBKWFFRD-BTJKTKAUSA-N
MW515.70 g/mol
LogP4.75
Rot. Bonds8

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

(Z)-but-2-enedioic acid;2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine (PubChem CID 13234209) has the molecular formula C26H33N3O4S2 and a molecular weight of 515.70 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine
PubChem CID13234209
Molecular FormulaC26H33N3O4S2
Molecular Weight515.70 g/mol
Exact Mass515.19
IUPAC Name(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
InChIInChI=1S/C22H29N3S2.C4H4O4/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;5-3(6)1-2-4(7)8/h4-5,7-10,17H,3,6,11-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyFBZFLZSBKWFFRD-BTJKTKAUSA-N
XLogP4.75
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.70
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 (Z)-but-2-enedioic acid;2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine?
The IUPAC name of (Z)-but-2-enedioic acid;2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine (CID 13234209) is (Z)-but-2-enedioic acid;2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine.
What is the SMILES notation for (Z)-but-2-enedioic acid;2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine?
The canonical SMILES for (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.
What is the InChIKey of (Z)-but-2-enedioic acid;2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine?
The InChIKey is FBZFLZSBKWFFRD-BTJKTKAUSA-N. The full InChI is InChI=1S/C22H29N3S2.C4H4O4/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;5-3(6)1-2-4(7)8/h4-5,7-10,17H,3,6,11-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine?
(Z)-but-2-enedioic acid;2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine has a molecular weight of 515.70 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine is sourced from PubChem (CID 13234209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).