N-(3-chlorophenyl)-1-[5-nitro-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methanimine

C24H14ClF3N4O2S — CID 126118582

IUPACN-(3-chlorophenyl)-1-[5-nitro-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methanimine
SMILESO=[N+]([O-])c1ccc(Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c(/C=N/c2cccc(Cl)c2)c1
InChIInChI=1S/C24H14ClF3N4O2S/c25-17-7-4-8-18(12-17)29-14-16-11-19(32(33)34)9-10-21(16)35-23-30-20(15-5-2-1-3-6-15)13-22(31-23)24(26,27)28/h1-14H/b29-14+
InChIKeyFOYQUXVXVAENTB-IPPBACCNSA-N
MW514.92 g/mol
LogP7.63
Rot. Bonds6

About N-(3-chlorophenyl)-1-[5-nitro-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methanimine

N-(3-chlorophenyl)-1-[5-nitro-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methanimine (PubChem CID 126118582) has the molecular formula C24H14ClF3N4O2S and a molecular weight of 514.92 g/mol. Its IUPAC name is N-(3-chlorophenyl)-1-[5-nitro-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methanimine.

Molecular Properties

Compound NameN-(3-chlorophenyl)-1-[5-nitro-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methanimine
PubChem CID126118582
Molecular FormulaC24H14ClF3N4O2S
Molecular Weight514.92 g/mol
Exact Mass514.05
IUPAC NameN-(3-chlorophenyl)-1-[5-nitro-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methanimine
SMILESO=[N+]([O-])c1ccc(Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c(/C=N/c2cccc(Cl)c2)c1
InChIInChI=1S/C24H14ClF3N4O2S/c25-17-7-4-8-18(12-17)29-14-16-11-19(32(33)34)9-10-21(16)35-23-30-20(15-5-2-1-3-6-15)13-22(31-23)24(26,27)28/h1-14H/b29-14+
InChIKeyFOYQUXVXVAENTB-IPPBACCNSA-N
XLogP7.63
TPSA81.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.92
LogP ≤ 57.63
H-Bond Donors ≤ 50
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

4-acetamido-N-[(E)-[5-nitro-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methylideneamino]benzamide
CID 126373267
2-[(3-chlorophenyl)iminomethyl]-4-nitrophenolate
CID 7605518
2,4-dichloro-N-[(E)-[2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-5-nitrophenyl]methylideneamino]benzamide
CID 126117727
2-(4-chlorophenoxy)-N-[(E)-[3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methylideneamino]acetamide
CID 126126404
N-(3-bromophenyl)-1-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanimine
CID 126137657
2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-5-nitrobenzaldehyde
CID 126391265
4-[[2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitrophenyl]methylideneamino]phenol
CID 126194817
1-[4-(4,6-diphenylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-(4-methylphenyl)methanimine
CID 126123220
2-(2,4-dinitrophenyl)sulfanyl-4-methyl-6-(trifluoromethyl)pyrimidine
CID 126389994
4-nitro-2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol
CID 135505166
N-benzyl-2-[[3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126124724
1-(4-nitrophenyl)-N-(3-phenylphenyl)methanimine
CID 102486520

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-1-[5-nitro-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methanimine?
The IUPAC name of N-(3-chlorophenyl)-1-[5-nitro-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methanimine (CID 126118582) is N-(3-chlorophenyl)-1-[5-nitro-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methanimine.
What is the SMILES notation for N-(3-chlorophenyl)-1-[5-nitro-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methanimine?
The canonical SMILES for N-(3-chlorophenyl)-1-[5-nitro-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methanimine is O=[N+]([O-])c1ccc(Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c(/C=N/c2cccc(Cl)c2)c1.
What is the InChIKey of N-(3-chlorophenyl)-1-[5-nitro-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methanimine?
The InChIKey is FOYQUXVXVAENTB-IPPBACCNSA-N. The full InChI is InChI=1S/C24H14ClF3N4O2S/c25-17-7-4-8-18(12-17)29-14-16-11-19(32(33)34)9-10-21(16)35-23-30-20(15-5-2-1-3-6-15)13-22(31-23)24(26,27)28/h1-14H/b29-14+.
What are the key properties of N-(3-chlorophenyl)-1-[5-nitro-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methanimine?
N-(3-chlorophenyl)-1-[5-nitro-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methanimine has a molecular weight of 514.92 g/mol, XLogP of 7.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-1-[5-nitro-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methanimine is sourced from PubChem (CID 126118582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).