3-nitro-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]aniline

C20H16N4O2S — CID 4638584

IUPAC3-nitro-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]aniline
SMILESCC(=NNc1cccc([N+](=O)[O-])c1)c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C20H16N4O2S/c1-13(22-23-15-5-4-6-16(12-15)24(25)26)14-9-10-20-18(11-14)21-17-7-2-3-8-19(17)27-20/h2-12,21,23H,1H3
InChIKeyFBNMBAWDYIJJMH-UHFFFAOYSA-N
MW376.44 g/mol
LogP5.64
Rot. Bonds4

About 3-nitro-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]aniline

3-nitro-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]aniline (PubChem CID 4638584) has the molecular formula C20H16N4O2S and a molecular weight of 376.44 g/mol. Its IUPAC name is 3-nitro-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]aniline.

Molecular Properties

Compound Name3-nitro-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]aniline
PubChem CID4638584
Molecular FormulaC20H16N4O2S
Molecular Weight376.44 g/mol
Exact Mass376.10
IUPAC Name3-nitro-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]aniline
SMILESCC(=NNc1cccc([N+](=O)[O-])c1)c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C20H16N4O2S/c1-13(22-23-15-5-4-6-16(12-15)24(25)26)14-9-10-20-18(11-14)21-17-7-2-3-8-19(17)27-20/h2-12,21,23H,1H3
InChIKeyFBNMBAWDYIJJMH-UHFFFAOYSA-N
XLogP5.64
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.44
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

2,6-dinitro-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]-4-(trifluoromethyl)aniline
CID 4598117
N-[(Z)-1-(3,4-difluorophenyl)ethylideneamino]-3-nitroaniline
CID 9077213
N-[(Z)-1-(10H-phenothiazin-2-yl)ethylideneamino]acetamide
CID 9074069
2,6-dinitro-N-[(E)-1-(10H-phenothiazin-2-yl)ethylideneamino]-3-(trifluoromethyl)aniline
CID 25013971
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-nitroaniline
CID 6079372
4,6-dimethyl-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]pyrimidin-2-amine
CID 5199105
3-nitro-N-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]aniline
CID 46566982
4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzoic acid
CID 3974625
N-ethoxy-1-(10H-phenothiazin-2-yl)ethanimine
CID 87718779
4-[(Z)-C-methyl-N-(3-nitroanilino)carbonimidoyl]-N-propylbenzenesulfonamide
CID 9077260
N-[(Z)-1-(10H-phenothiazin-2-yl)ethylideneamino]phthalazin-1-amine
CID 6418691
N-[1-(furan-2-yl)ethylideneamino]-3-nitroaniline
CID 3873452

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]aniline?
The IUPAC name of 3-nitro-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]aniline (CID 4638584) is 3-nitro-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]aniline.
What is the SMILES notation for 3-nitro-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]aniline?
The canonical SMILES for 3-nitro-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]aniline is CC(=NNc1cccc([N+](=O)[O-])c1)c1ccc2c(c1)Nc1ccccc1S2.
What is the InChIKey of 3-nitro-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]aniline?
The InChIKey is FBNMBAWDYIJJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2S/c1-13(22-23-15-5-4-6-16(12-15)24(25)26)14-9-10-20-18(11-14)21-17-7-2-3-8-19(17)27-20/h2-12,21,23H,1H3.
What are the key properties of 3-nitro-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]aniline?
3-nitro-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]aniline has a molecular weight of 376.44 g/mol, XLogP of 5.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]aniline is sourced from PubChem (CID 4638584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).