4-acetyl-3-(4-bromophenyl)-1-(10H-phenothiazin-1-yl)hexane-1,5-dione

C26H22BrNO3S — CID 141490822

IUPAC4-acetyl-3-(4-bromophenyl)-1-(10H-phenothiazin-1-yl)hexane-1,5-dione
SMILESCC(=O)C(C(C)=O)C(CC(=O)c1cccc2c1Nc1ccccc1S2)c1ccc(Br)cc1
InChIInChI=1S/C26H22BrNO3S/c1-15(29)25(16(2)30)20(17-10-12-18(27)13-11-17)14-22(31)19-6-5-9-24-26(19)28-21-7-3-4-8-23(21)32-24/h3-13,20,25,28H,14H2,1-2H3
InChIKeySNDADUVQXRXFTP-UHFFFAOYSA-N
MW508.44 g/mol
LogP6.81
Rot. Bonds7

About 4-acetyl-3-(4-bromophenyl)-1-(10H-phenothiazin-1-yl)hexane-1,5-dione

4-acetyl-3-(4-bromophenyl)-1-(10H-phenothiazin-1-yl)hexane-1,5-dione (PubChem CID 141490822) has the molecular formula C26H22BrNO3S and a molecular weight of 508.44 g/mol. Its IUPAC name is 4-acetyl-3-(4-bromophenyl)-1-(10H-phenothiazin-1-yl)hexane-1,5-dione.

Molecular Properties

Compound Name4-acetyl-3-(4-bromophenyl)-1-(10H-phenothiazin-1-yl)hexane-1,5-dione
PubChem CID141490822
Molecular FormulaC26H22BrNO3S
Molecular Weight508.44 g/mol
Exact Mass507.05
IUPAC Name4-acetyl-3-(4-bromophenyl)-1-(10H-phenothiazin-1-yl)hexane-1,5-dione
SMILESCC(=O)C(C(C)=O)C(CC(=O)c1cccc2c1Nc1ccccc1S2)c1ccc(Br)cc1
InChIInChI=1S/C26H22BrNO3S/c1-15(29)25(16(2)30)20(17-10-12-18(27)13-11-17)14-22(31)19-6-5-9-24-26(19)28-21-7-3-4-8-23(21)32-24/h3-13,20,25,28H,14H2,1-2H3
InChIKeySNDADUVQXRXFTP-UHFFFAOYSA-N
XLogP6.81
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.44
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-acetyl-3-(furan-2-yl)-1-(10H-phenothiazin-1-yl)hexane-1,5-dione
CID 141490827
(4-bromophenyl)-(10H-phenothiazin-1-yl)methanone
CID 175273870
3-(4-bromophenyl)pentane-2,4-dione
CID 14816158
3-methyl-4H-1,4-benzothiazine-2-carboxylic acid
CID 4738066
10H-phenothiazin-1-yl 4-aminobutanoate;trihydrochloride
CID 141069412
N-(10H-phenothiazin-1-yl)-10H-phenothiazin-1-amine
CID 156694386
10H-phenothiazin-1-yl propane-1-sulfonate
CID 91514583
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9218867
2-[2-(10H-phenothiazin-1-yl)ethoxy]ethanol
CID 57147596
10H-phenothiazine-1,2-diol
CID 19596784
ethylcarbamic acid;10H-phenothiazine
CID 57349508
1,2-bis(4-bromophenyl)butane-1,3-dione
CID 57266867

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-(4-bromophenyl)-1-(10H-phenothiazin-1-yl)hexane-1,5-dione?
The IUPAC name of 4-acetyl-3-(4-bromophenyl)-1-(10H-phenothiazin-1-yl)hexane-1,5-dione (CID 141490822) is 4-acetyl-3-(4-bromophenyl)-1-(10H-phenothiazin-1-yl)hexane-1,5-dione.
What is the SMILES notation for 4-acetyl-3-(4-bromophenyl)-1-(10H-phenothiazin-1-yl)hexane-1,5-dione?
The canonical SMILES for 4-acetyl-3-(4-bromophenyl)-1-(10H-phenothiazin-1-yl)hexane-1,5-dione is CC(=O)C(C(C)=O)C(CC(=O)c1cccc2c1Nc1ccccc1S2)c1ccc(Br)cc1.
What is the InChIKey of 4-acetyl-3-(4-bromophenyl)-1-(10H-phenothiazin-1-yl)hexane-1,5-dione?
The InChIKey is SNDADUVQXRXFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrNO3S/c1-15(29)25(16(2)30)20(17-10-12-18(27)13-11-17)14-22(31)19-6-5-9-24-26(19)28-21-7-3-4-8-23(21)32-24/h3-13,20,25,28H,14H2,1-2H3.
What are the key properties of 4-acetyl-3-(4-bromophenyl)-1-(10H-phenothiazin-1-yl)hexane-1,5-dione?
4-acetyl-3-(4-bromophenyl)-1-(10H-phenothiazin-1-yl)hexane-1,5-dione has a molecular weight of 508.44 g/mol, XLogP of 6.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-(4-bromophenyl)-1-(10H-phenothiazin-1-yl)hexane-1,5-dione is sourced from PubChem (CID 141490822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).