2,6-dinitro-N-[(E)-1-(10H-phenothiazin-2-yl)ethylideneamino]-3-(trifluoromethyl)aniline

C21H14F3N5O4S — CID 25013971

IUPAC2,6-dinitro-N-[(E)-1-(10H-phenothiazin-2-yl)ethylideneamino]-3-(trifluoromethyl)aniline
SMILESC/C(=N\Nc1c([N+](=O)[O-])ccc(C(F)(F)F)c1[N+](=O)[O-])c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C21H14F3N5O4S/c1-11(12-6-9-18-15(10-12)25-14-4-2-3-5-17(14)34-18)26-27-19-16(28(30)31)8-7-13(21(22,23)24)20(19)29(32)33/h2-10,25,27H,1H3/b26-11+
InChIKeyPMAOLKMVBLZKMF-KBKYJPHKSA-N
MW489.44 g/mol
LogP6.57
Rot. Bonds5

About 2,6-dinitro-N-[(E)-1-(10H-phenothiazin-2-yl)ethylideneamino]-3-(trifluoromethyl)aniline

2,6-dinitro-N-[(E)-1-(10H-phenothiazin-2-yl)ethylideneamino]-3-(trifluoromethyl)aniline (PubChem CID 25013971) has the molecular formula C21H14F3N5O4S and a molecular weight of 489.44 g/mol. Its IUPAC name is 2,6-dinitro-N-[(E)-1-(10H-phenothiazin-2-yl)ethylideneamino]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2,6-dinitro-N-[(E)-1-(10H-phenothiazin-2-yl)ethylideneamino]-3-(trifluoromethyl)aniline
PubChem CID25013971
Molecular FormulaC21H14F3N5O4S
Molecular Weight489.44 g/mol
Exact Mass489.07
IUPAC Name2,6-dinitro-N-[(E)-1-(10H-phenothiazin-2-yl)ethylideneamino]-3-(trifluoromethyl)aniline
SMILESC/C(=N\Nc1c([N+](=O)[O-])ccc(C(F)(F)F)c1[N+](=O)[O-])c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C21H14F3N5O4S/c1-11(12-6-9-18-15(10-12)25-14-4-2-3-5-17(14)34-18)26-27-19-16(28(30)31)8-7-13(21(22,23)24)20(19)29(32)33/h2-10,25,27H,1H3/b26-11+
InChIKeyPMAOLKMVBLZKMF-KBKYJPHKSA-N
XLogP6.57
TPSA122.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.44
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dinitro-N-[(E)-1-(10H-phenothiazin-2-yl)ethylideneamino]-3-(trifluoromethyl)aniline?
The IUPAC name of 2,6-dinitro-N-[(E)-1-(10H-phenothiazin-2-yl)ethylideneamino]-3-(trifluoromethyl)aniline (CID 25013971) is 2,6-dinitro-N-[(E)-1-(10H-phenothiazin-2-yl)ethylideneamino]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 2,6-dinitro-N-[(E)-1-(10H-phenothiazin-2-yl)ethylideneamino]-3-(trifluoromethyl)aniline?
The canonical SMILES for 2,6-dinitro-N-[(E)-1-(10H-phenothiazin-2-yl)ethylideneamino]-3-(trifluoromethyl)aniline is C/C(=N\Nc1c([N+](=O)[O-])ccc(C(F)(F)F)c1[N+](=O)[O-])c1ccc2c(c1)Nc1ccccc1S2.
What is the InChIKey of 2,6-dinitro-N-[(E)-1-(10H-phenothiazin-2-yl)ethylideneamino]-3-(trifluoromethyl)aniline?
The InChIKey is PMAOLKMVBLZKMF-KBKYJPHKSA-N. The full InChI is InChI=1S/C21H14F3N5O4S/c1-11(12-6-9-18-15(10-12)25-14-4-2-3-5-17(14)34-18)26-27-19-16(28(30)31)8-7-13(21(22,23)24)20(19)29(32)33/h2-10,25,27H,1H3/b26-11+.
What are the key properties of 2,6-dinitro-N-[(E)-1-(10H-phenothiazin-2-yl)ethylideneamino]-3-(trifluoromethyl)aniline?
2,6-dinitro-N-[(E)-1-(10H-phenothiazin-2-yl)ethylideneamino]-3-(trifluoromethyl)aniline has a molecular weight of 489.44 g/mol, XLogP of 6.57, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dinitro-N-[(E)-1-(10H-phenothiazin-2-yl)ethylideneamino]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 25013971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).