2-[3-[7-nitro-2-(trifluoromethyl)phenothiazin-10-yl]propyl]isoindole-1,3-dione

C24H16F3N3O4S — CID 90226786

IUPAC2-[3-[7-nitro-2-(trifluoromethyl)phenothiazin-10-yl]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCN1c2ccc([N+](=O)[O-])cc2Sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C24H16F3N3O4S/c25-24(26,27)14-6-9-20-19(12-14)28(18-8-7-15(30(33)34)13-21(18)35-20)10-3-11-29-22(31)16-4-1-2-5-17(16)23(29)32/h1-2,4-9,12-13H,3,10-11H2
InChIKeyWPYMDPSUJCSSIK-UHFFFAOYSA-N
MW499.47 g/mol
LogP5.90
Rot. Bonds5

About 2-[3-[7-nitro-2-(trifluoromethyl)phenothiazin-10-yl]propyl]isoindole-1,3-dione

2-[3-[7-nitro-2-(trifluoromethyl)phenothiazin-10-yl]propyl]isoindole-1,3-dione (PubChem CID 90226786) has the molecular formula C24H16F3N3O4S and a molecular weight of 499.47 g/mol. Its IUPAC name is 2-[3-[7-nitro-2-(trifluoromethyl)phenothiazin-10-yl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[7-nitro-2-(trifluoromethyl)phenothiazin-10-yl]propyl]isoindole-1,3-dione
PubChem CID90226786
Molecular FormulaC24H16F3N3O4S
Molecular Weight499.47 g/mol
Exact Mass499.08
IUPAC Name2-[3-[7-nitro-2-(trifluoromethyl)phenothiazin-10-yl]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCN1c2ccc([N+](=O)[O-])cc2Sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C24H16F3N3O4S/c25-24(26,27)14-6-9-20-19(12-14)28(18-8-7-15(30(33)34)13-21(18)35-20)10-3-11-29-22(31)16-4-1-2-5-17(16)23(29)32/h1-2,4-9,12-13H,3,10-11H2
InChIKeyWPYMDPSUJCSSIK-UHFFFAOYSA-N
XLogP5.90
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.47
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-3H-isoindol-1-one
CID 153351269
10-(3-pyrrolidin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 21333443
10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 2913535
5-methyl-3-nitrobenzo[b][1,4]benzothiazepin-6-one
CID 23658673
2-[4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 4822244
10-[4-(4-methylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine
CID 139567030
cyanomethyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium
CID 66552592
(E)-but-2-enedioic acid;4-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-amine
CID 10343938
2-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethoxy]acetic acid
CID 139567033
(E)-but-2-enedioic acid;10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine
CID 6504828
2-(2-methyl-4-nitrophenyl)-5-(trifluoromethyl)isoindole-1,3-dione
CID 21433196
N'-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]ethane-1,2-diamine
CID 25010340

Frequently Asked Questions

What is the IUPAC name of 2-[3-[7-nitro-2-(trifluoromethyl)phenothiazin-10-yl]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[7-nitro-2-(trifluoromethyl)phenothiazin-10-yl]propyl]isoindole-1,3-dione (CID 90226786) is 2-[3-[7-nitro-2-(trifluoromethyl)phenothiazin-10-yl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[7-nitro-2-(trifluoromethyl)phenothiazin-10-yl]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[7-nitro-2-(trifluoromethyl)phenothiazin-10-yl]propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCN1c2ccc([N+](=O)[O-])cc2Sc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 2-[3-[7-nitro-2-(trifluoromethyl)phenothiazin-10-yl]propyl]isoindole-1,3-dione?
The InChIKey is WPYMDPSUJCSSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N3O4S/c25-24(26,27)14-6-9-20-19(12-14)28(18-8-7-15(30(33)34)13-21(18)35-20)10-3-11-29-22(31)16-4-1-2-5-17(16)23(29)32/h1-2,4-9,12-13H,3,10-11H2.
What are the key properties of 2-[3-[7-nitro-2-(trifluoromethyl)phenothiazin-10-yl]propyl]isoindole-1,3-dione?
2-[3-[7-nitro-2-(trifluoromethyl)phenothiazin-10-yl]propyl]isoindole-1,3-dione has a molecular weight of 499.47 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[7-nitro-2-(trifluoromethyl)phenothiazin-10-yl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 90226786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).