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

C23H26N2O5S — CID 6420038

IUPAC(Z)-but-2-enedioic acid;1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H22N2OS.C4H4O4/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19;5-3(6)1-2-4(7)8/h4-5,7-10,13H,6,11-12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyFQRHOOHLUYHMGG-BTJKTKAUSA-N
MW442.54 g/mol
LogP4.16
Rot. Bonds7

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

(Z)-but-2-enedioic acid;1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanone (PubChem CID 6420038) has the molecular formula C23H26N2O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanone.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanone
PubChem CID6420038
Molecular FormulaC23H26N2O5S
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC Name(Z)-but-2-enedioic acid;1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H22N2OS.C4H4O4/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19;5-3(6)1-2-4(7)8/h4-5,7-10,13H,6,11-12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyFQRHOOHLUYHMGG-BTJKTKAUSA-N
XLogP4.16
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.16
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

Propiomazine
CID 4940
Piperacetazine
CID 19675
Acepromazine
CID 6077
Butaperazine
CID 12598
Aceprometazine
CID 26035
Carphenazine
CID 18104
Acetophenazine
CID 17676
Propionylpromazine
CID 24352
2-Acetylphenothiazine
CID 81131
Acetophenazine Maleate
CID 5281082
Propiomazine Hydrochloride
CID 71802
Carphenazine Maleate
CID 6433356

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanone?
The IUPAC name of (Z)-but-2-enedioic acid;1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanone (CID 6420038) is (Z)-but-2-enedioic acid;1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanone.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanone?
The canonical SMILES for (Z)-but-2-enedioic acid;1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanone is CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanone?
The InChIKey is FQRHOOHLUYHMGG-BTJKTKAUSA-N. The full InChI is InChI=1S/C19H22N2OS.C4H4O4/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19;5-3(6)1-2-4(7)8/h4-5,7-10,13H,6,11-12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanone?
(Z)-but-2-enedioic acid;1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanone has a molecular weight of 442.54 g/mol, XLogP of 4.16, 7 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;1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanone is sourced from PubChem (CID 6420038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).