N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-[4-(3-methylphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]aniline

C23H22N4OS — CID 161425092

IUPACN-(methyl-methylidene-oxo-λ6-sulfanyl)-4-[4-(3-methylphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]aniline
SMILESC=S(C)(=O)Nc1ccc(-c2nc(-c3cccc(C)c3)c(-c3ccncc3)[nH]2)cc1
InChIInChI=1S/C23H22N4OS/c1-16-5-4-6-19(15-16)22-21(17-11-13-24-14-12-17)25-23(26-22)18-7-9-20(10-8-18)27-29(2,3)28/h4-15H,2H2,1,3H3,(H,25,26)(H,27,28)
InChIKeyFRRLWSCZLJPBLY-UHFFFAOYSA-N
MW402.52 g/mol
LogP4.79
Rot. Bonds5

About N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-[4-(3-methylphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]aniline

N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-[4-(3-methylphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]aniline (PubChem CID 161425092) has the molecular formula C23H22N4OS and a molecular weight of 402.52 g/mol. Its IUPAC name is N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-[4-(3-methylphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]aniline.

Molecular Properties

Compound NameN-(methyl-methylidene-oxo-λ6-sulfanyl)-4-[4-(3-methylphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]aniline
PubChem CID161425092
Molecular FormulaC23H22N4OS
Molecular Weight402.52 g/mol
Exact Mass402.15
IUPAC NameN-(methyl-methylidene-oxo-λ6-sulfanyl)-4-[4-(3-methylphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]aniline
SMILESC=S(C)(=O)Nc1ccc(-c2nc(-c3cccc(C)c3)c(-c3ccncc3)[nH]2)cc1
InChIInChI=1S/C23H22N4OS/c1-16-5-4-6-19(15-16)22-21(17-11-13-24-14-12-17)25-23(26-22)18-7-9-20(10-8-18)27-29(2,3)28/h4-15H,2H2,1,3H3,(H,25,26)(H,27,28)
InChIKeyFRRLWSCZLJPBLY-UHFFFAOYSA-N
XLogP4.79
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-[4-(3-methylphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]aniline?
The IUPAC name of N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-[4-(3-methylphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]aniline (CID 161425092) is N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-[4-(3-methylphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]aniline.
What is the SMILES notation for N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-[4-(3-methylphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]aniline?
The canonical SMILES for N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-[4-(3-methylphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]aniline is C=S(C)(=O)Nc1ccc(-c2nc(-c3cccc(C)c3)c(-c3ccncc3)[nH]2)cc1.
What is the InChIKey of N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-[4-(3-methylphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]aniline?
The InChIKey is FRRLWSCZLJPBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4OS/c1-16-5-4-6-19(15-16)22-21(17-11-13-24-14-12-17)25-23(26-22)18-7-9-20(10-8-18)27-29(2,3)28/h4-15H,2H2,1,3H3,(H,25,26)(H,27,28).
What are the key properties of N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-[4-(3-methylphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]aniline?
N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-[4-(3-methylphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]aniline has a molecular weight of 402.52 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-[4-(3-methylphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]aniline is sourced from PubChem (CID 161425092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).