2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;10H-phenothiazine

C33H35ClN4OS2 — CID 18787839

IUPAC2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;10H-phenothiazine
SMILESOCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C21H26ClN3OS.C12H9NS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26;1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-2,4-7,16,26H,3,8-15H2;1-8,13H
InChIKeyYZSIWZKJFWFEEH-UHFFFAOYSA-N
MW603.26 g/mol
LogP7.84
Rot. Bonds6

About 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;10H-phenothiazine

2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;10H-phenothiazine (PubChem CID 18787839) has the molecular formula C33H35ClN4OS2 and a molecular weight of 603.26 g/mol. Its IUPAC name is 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;10H-phenothiazine.

Molecular Properties

Compound Name2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;10H-phenothiazine
PubChem CID18787839
Molecular FormulaC33H35ClN4OS2
Molecular Weight603.26 g/mol
Exact Mass602.19
IUPAC Name2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;10H-phenothiazine
SMILESOCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C21H26ClN3OS.C12H9NS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26;1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-2,4-7,16,26H,3,8-15H2;1-8,13H
InChIKeyYZSIWZKJFWFEEH-UHFFFAOYSA-N
XLogP7.84
TPSA41.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.26
LogP ≤ 57.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;10H-phenothiazine?
The IUPAC name of 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;10H-phenothiazine (CID 18787839) is 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;10H-phenothiazine.
What is the SMILES notation for 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;10H-phenothiazine?
The canonical SMILES for 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;10H-phenothiazine is OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.c1ccc2c(c1)Nc1ccccc1S2.
What is the InChIKey of 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;10H-phenothiazine?
The InChIKey is YZSIWZKJFWFEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3OS.C12H9NS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26;1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-2,4-7,16,26H,3,8-15H2;1-8,13H.
What are the key properties of 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;10H-phenothiazine?
2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;10H-phenothiazine has a molecular weight of 603.26 g/mol, XLogP of 7.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;10H-phenothiazine is sourced from PubChem (CID 18787839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).