N-[(E)-[8-[(E)-[(4-fluorophenyl)hydrazinylidene]methyl]-10-methylphenothiazin-2-yl]methylideneamino]-4-methylaniline

C28H24FN5S — CID 134164400

IUPACN-[(E)-[8-[(E)-[(4-fluorophenyl)hydrazinylidene]methyl]-10-methylphenothiazin-2-yl]methylideneamino]-4-methylaniline
SMILESCc1ccc(N/N=C/c2ccc3c(c2)N(C)c2cc(/C=N/Nc4ccc(F)cc4)ccc2S3)cc1
InChIInChI=1S/C28H24FN5S/c1-19-3-9-23(10-4-19)32-30-17-20-5-13-27-25(15-20)34(2)26-16-21(6-14-28(26)35-27)18-31-33-24-11-7-22(29)8-12-24/h3-18,32-33H,1-2H3/b30-17+,31-18+
InChIKeyCHLURSNPQBNOCF-HRTPUDOWSA-N
MW481.60 g/mol
LogP7.26
Rot. Bonds6

About N-[(E)-[8-[(E)-[(4-fluorophenyl)hydrazinylidene]methyl]-10-methylphenothiazin-2-yl]methylideneamino]-4-methylaniline

N-[(E)-[8-[(E)-[(4-fluorophenyl)hydrazinylidene]methyl]-10-methylphenothiazin-2-yl]methylideneamino]-4-methylaniline (PubChem CID 134164400) has the molecular formula C28H24FN5S and a molecular weight of 481.60 g/mol. Its IUPAC name is N-[(E)-[8-[(E)-[(4-fluorophenyl)hydrazinylidene]methyl]-10-methylphenothiazin-2-yl]methylideneamino]-4-methylaniline.

Molecular Properties

Compound NameN-[(E)-[8-[(E)-[(4-fluorophenyl)hydrazinylidene]methyl]-10-methylphenothiazin-2-yl]methylideneamino]-4-methylaniline
PubChem CID134164400
Molecular FormulaC28H24FN5S
Molecular Weight481.60 g/mol
Exact Mass481.17
IUPAC NameN-[(E)-[8-[(E)-[(4-fluorophenyl)hydrazinylidene]methyl]-10-methylphenothiazin-2-yl]methylideneamino]-4-methylaniline
SMILESCc1ccc(N/N=C/c2ccc3c(c2)N(C)c2cc(/C=N/Nc4ccc(F)cc4)ccc2S3)cc1
InChIInChI=1S/C28H24FN5S/c1-19-3-9-23(10-4-19)32-30-17-20-5-13-27-25(15-20)34(2)26-16-21(6-14-28(26)35-27)18-31-33-24-11-7-22(29)8-12-24/h3-18,32-33H,1-2H3/b30-17+,31-18+
InChIKeyCHLURSNPQBNOCF-HRTPUDOWSA-N
XLogP7.26
TPSA52.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 N-[(E)-[8-[(E)-[(4-fluorophenyl)hydrazinylidene]methyl]-10-methylphenothiazin-2-yl]methylideneamino]-4-methylaniline?
The IUPAC name of N-[(E)-[8-[(E)-[(4-fluorophenyl)hydrazinylidene]methyl]-10-methylphenothiazin-2-yl]methylideneamino]-4-methylaniline (CID 134164400) is N-[(E)-[8-[(E)-[(4-fluorophenyl)hydrazinylidene]methyl]-10-methylphenothiazin-2-yl]methylideneamino]-4-methylaniline.
What is the SMILES notation for N-[(E)-[8-[(E)-[(4-fluorophenyl)hydrazinylidene]methyl]-10-methylphenothiazin-2-yl]methylideneamino]-4-methylaniline?
The canonical SMILES for N-[(E)-[8-[(E)-[(4-fluorophenyl)hydrazinylidene]methyl]-10-methylphenothiazin-2-yl]methylideneamino]-4-methylaniline is Cc1ccc(N/N=C/c2ccc3c(c2)N(C)c2cc(/C=N/Nc4ccc(F)cc4)ccc2S3)cc1.
What is the InChIKey of N-[(E)-[8-[(E)-[(4-fluorophenyl)hydrazinylidene]methyl]-10-methylphenothiazin-2-yl]methylideneamino]-4-methylaniline?
The InChIKey is CHLURSNPQBNOCF-HRTPUDOWSA-N. The full InChI is InChI=1S/C28H24FN5S/c1-19-3-9-23(10-4-19)32-30-17-20-5-13-27-25(15-20)34(2)26-16-21(6-14-28(26)35-27)18-31-33-24-11-7-22(29)8-12-24/h3-18,32-33H,1-2H3/b30-17+,31-18+.
What are the key properties of N-[(E)-[8-[(E)-[(4-fluorophenyl)hydrazinylidene]methyl]-10-methylphenothiazin-2-yl]methylideneamino]-4-methylaniline?
N-[(E)-[8-[(E)-[(4-fluorophenyl)hydrazinylidene]methyl]-10-methylphenothiazin-2-yl]methylideneamino]-4-methylaniline has a molecular weight of 481.60 g/mol, XLogP of 7.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[8-[(E)-[(4-fluorophenyl)hydrazinylidene]methyl]-10-methylphenothiazin-2-yl]methylideneamino]-4-methylaniline is sourced from PubChem (CID 134164400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).