(2S,3S)-3-(4-methylphenyl)-4-nitro-1-(1-phenylimidazol-2-yl)-2-phenylsulfanylbutan-1-one

C26H23N3O3S — CID 122392492

IUPAC(2S,3S)-3-(4-methylphenyl)-4-nitro-1-(1-phenylimidazol-2-yl)-2-phenylsulfanylbutan-1-one
SMILESCc1ccc([C@@H](C[N+](=O)[O-])[C@H](Sc2ccccc2)C(=O)c2nccn2-c2ccccc2)cc1
InChIInChI=1S/C26H23N3O3S/c1-19-12-14-20(15-13-19)23(18-29(31)32)25(33-22-10-6-3-7-11-22)24(30)26-27-16-17-28(26)21-8-4-2-5-9-21/h2-17,23,25H,18H2,1H3/t23-,25+/m1/s1
InChIKeyBNHJHTKRSQHQJB-NOZRDPDXSA-N
MW457.56 g/mol
LogP5.58
Rot. Bonds9

About (2S,3S)-3-(4-methylphenyl)-4-nitro-1-(1-phenylimidazol-2-yl)-2-phenylsulfanylbutan-1-one

(2S,3S)-3-(4-methylphenyl)-4-nitro-1-(1-phenylimidazol-2-yl)-2-phenylsulfanylbutan-1-one (PubChem CID 122392492) has the molecular formula C26H23N3O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is (2S,3S)-3-(4-methylphenyl)-4-nitro-1-(1-phenylimidazol-2-yl)-2-phenylsulfanylbutan-1-one.

Molecular Properties

Compound Name(2S,3S)-3-(4-methylphenyl)-4-nitro-1-(1-phenylimidazol-2-yl)-2-phenylsulfanylbutan-1-one
PubChem CID122392492
Molecular FormulaC26H23N3O3S
Molecular Weight457.56 g/mol
Exact Mass457.15
IUPAC Name(2S,3S)-3-(4-methylphenyl)-4-nitro-1-(1-phenylimidazol-2-yl)-2-phenylsulfanylbutan-1-one
SMILESCc1ccc([C@@H](C[N+](=O)[O-])[C@H](Sc2ccccc2)C(=O)c2nccn2-c2ccccc2)cc1
InChIInChI=1S/C26H23N3O3S/c1-19-12-14-20(15-13-19)23(18-29(31)32)25(33-22-10-6-3-7-11-22)24(30)26-27-16-17-28(26)21-8-4-2-5-9-21/h2-17,23,25H,18H2,1H3/t23-,25+/m1/s1
InChIKeyBNHJHTKRSQHQJB-NOZRDPDXSA-N
XLogP5.58
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.56
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3S)-3-(4-methylphenyl)-4-nitro-1-(1-phenylimidazol-2-yl)-2-phenylsulfanylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S)-3-(4-fluorophenyl)-4-nitro-1-(1-phenylimidazol-2-yl)-2-phenylsulfanylbutan-1-one
CID 122392489
(2S,3R)-2-ethyl-3-naphthalen-2-yl-4-nitro-1-(1-phenylimidazol-2-yl)pent-4-en-1-one
CID 134962899
2-[1-(4-methylphenyl)-2-nitroethyl]propanedioic acid
CID 155434502
1-(1,3-dinitrobutan-2-yl)-4-methylbenzene
CID 102516673
(2S,3S)-4-nitro-3-phenyl-2-sulfanylbutanoic acid
CID 102475512
(1E,6E)-4-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1,7-diphenylhepta-1,6-diene-3,5-dione
CID 53349025
(2R)-3,3,3-trichloro-2-(4-methoxyphenyl)-1-(1-phenylimidazol-2-yl)propan-1-one
CID 122233658
(2S)-2-phenyl-1-(1-phenylimidazol-2-yl)-3-(N-propan-2-ylanilino)propan-1-one
CID 134955085
(3S,4S)-3-hydroxy-5-nitro-4-phenylpentan-2-one
CID 11858941
(2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)-4-nitrobutanal
CID 102151418
ethyl (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate
CID 102309778
(2S,3R)-4-nitro-2,3-diphenyl-1-trimethylsilylbutan-1-one
CID 71546472

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(4-methylphenyl)-4-nitro-1-(1-phenylimidazol-2-yl)-2-phenylsulfanylbutan-1-one?
The IUPAC name of (2S,3S)-3-(4-methylphenyl)-4-nitro-1-(1-phenylimidazol-2-yl)-2-phenylsulfanylbutan-1-one (CID 122392492) is (2S,3S)-3-(4-methylphenyl)-4-nitro-1-(1-phenylimidazol-2-yl)-2-phenylsulfanylbutan-1-one.
What is the SMILES notation for (2S,3S)-3-(4-methylphenyl)-4-nitro-1-(1-phenylimidazol-2-yl)-2-phenylsulfanylbutan-1-one?
The canonical SMILES for (2S,3S)-3-(4-methylphenyl)-4-nitro-1-(1-phenylimidazol-2-yl)-2-phenylsulfanylbutan-1-one is Cc1ccc([C@@H](C[N+](=O)[O-])[C@H](Sc2ccccc2)C(=O)c2nccn2-c2ccccc2)cc1.
What is the InChIKey of (2S,3S)-3-(4-methylphenyl)-4-nitro-1-(1-phenylimidazol-2-yl)-2-phenylsulfanylbutan-1-one?
The InChIKey is BNHJHTKRSQHQJB-NOZRDPDXSA-N. The full InChI is InChI=1S/C26H23N3O3S/c1-19-12-14-20(15-13-19)23(18-29(31)32)25(33-22-10-6-3-7-11-22)24(30)26-27-16-17-28(26)21-8-4-2-5-9-21/h2-17,23,25H,18H2,1H3/t23-,25+/m1/s1.
What are the key properties of (2S,3S)-3-(4-methylphenyl)-4-nitro-1-(1-phenylimidazol-2-yl)-2-phenylsulfanylbutan-1-one?
(2S,3S)-3-(4-methylphenyl)-4-nitro-1-(1-phenylimidazol-2-yl)-2-phenylsulfanylbutan-1-one has a molecular weight of 457.56 g/mol, XLogP of 5.58, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(4-methylphenyl)-4-nitro-1-(1-phenylimidazol-2-yl)-2-phenylsulfanylbutan-1-one is sourced from PubChem (CID 122392492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).