benzyl (4S,5S)-5-methyl-4-(4-methylphenyl)sulfanylcarbonyl-2-oxoimidazolidine-1-carboxylate

C20H20N2O4S — CID 12041292

IUPACbenzyl (4S,5S)-5-methyl-4-(4-methylphenyl)sulfanylcarbonyl-2-oxoimidazolidine-1-carboxylate
SMILESCc1ccc(SC(=O)[C@H]2NC(=O)N(C(=O)OCc3ccccc3)[C@H]2C)cc1
InChIInChI=1S/C20H20N2O4S/c1-13-8-10-16(11-9-13)27-18(23)17-14(2)22(19(24)21-17)20(25)26-12-15-6-4-3-5-7-15/h3-11,14,17H,12H2,1-2H3,(H,21,24)/t14-,17-/m0/s1
InChIKeyVMONZYNVXFKRSY-YOEHRIQHSA-N
MW384.46 g/mol
LogP3.73
Rot. Bonds4

About benzyl (4S,5S)-5-methyl-4-(4-methylphenyl)sulfanylcarbonyl-2-oxoimidazolidine-1-carboxylate

benzyl (4S,5S)-5-methyl-4-(4-methylphenyl)sulfanylcarbonyl-2-oxoimidazolidine-1-carboxylate (PubChem CID 12041292) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is benzyl (4S,5S)-5-methyl-4-(4-methylphenyl)sulfanylcarbonyl-2-oxoimidazolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (4S,5S)-5-methyl-4-(4-methylphenyl)sulfanylcarbonyl-2-oxoimidazolidine-1-carboxylate
PubChem CID12041292
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Namebenzyl (4S,5S)-5-methyl-4-(4-methylphenyl)sulfanylcarbonyl-2-oxoimidazolidine-1-carboxylate
SMILESCc1ccc(SC(=O)[C@H]2NC(=O)N(C(=O)OCc3ccccc3)[C@H]2C)cc1
InChIInChI=1S/C20H20N2O4S/c1-13-8-10-16(11-9-13)27-18(23)17-14(2)22(19(24)21-17)20(25)26-12-15-6-4-3-5-7-15/h3-11,14,17H,12H2,1-2H3,(H,21,24)/t14-,17-/m0/s1
InChIKeyVMONZYNVXFKRSY-YOEHRIQHSA-N
XLogP3.73
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-(4-methylphenyl)sulfanylacetate
CID 162405759
benzyl (1S,5R)-3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate
CID 11859502
benzyl 3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate
CID 2802741
benzyl (1S,5S)-3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate
CID 6928656
6-methyl-1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carboxylic acid
CID 165438393
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
benzyl 2-[(4-methylphenyl)methyl]piperidine-1-carboxylate
CID 101478635
4-oxo-1-phenylmethoxycarbonylazetidine-2-carboxylic acid
CID 71382493
benzyl N-(4-methylphenyl)sulfanylcarbamate
CID 176654610
benzyl 2-oxo-4-phenylazetidine-1-carboxylate
CID 11323488
benzyl (1R,2S,6R,7S)-5-(4-methylphenyl)sulfonyl-9-oxo-3,4,5,8-tetrazatricyclo[5.2.1.02,6]dec-3-ene-8-carboxylate
CID 10917182
(2R)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 688429

Frequently Asked Questions

What is the IUPAC name of benzyl (4S,5S)-5-methyl-4-(4-methylphenyl)sulfanylcarbonyl-2-oxoimidazolidine-1-carboxylate?
The IUPAC name of benzyl (4S,5S)-5-methyl-4-(4-methylphenyl)sulfanylcarbonyl-2-oxoimidazolidine-1-carboxylate (CID 12041292) is benzyl (4S,5S)-5-methyl-4-(4-methylphenyl)sulfanylcarbonyl-2-oxoimidazolidine-1-carboxylate.
What is the SMILES notation for benzyl (4S,5S)-5-methyl-4-(4-methylphenyl)sulfanylcarbonyl-2-oxoimidazolidine-1-carboxylate?
The canonical SMILES for benzyl (4S,5S)-5-methyl-4-(4-methylphenyl)sulfanylcarbonyl-2-oxoimidazolidine-1-carboxylate is Cc1ccc(SC(=O)[C@H]2NC(=O)N(C(=O)OCc3ccccc3)[C@H]2C)cc1.
What is the InChIKey of benzyl (4S,5S)-5-methyl-4-(4-methylphenyl)sulfanylcarbonyl-2-oxoimidazolidine-1-carboxylate?
The InChIKey is VMONZYNVXFKRSY-YOEHRIQHSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-13-8-10-16(11-9-13)27-18(23)17-14(2)22(19(24)21-17)20(25)26-12-15-6-4-3-5-7-15/h3-11,14,17H,12H2,1-2H3,(H,21,24)/t14-,17-/m0/s1.
What are the key properties of benzyl (4S,5S)-5-methyl-4-(4-methylphenyl)sulfanylcarbonyl-2-oxoimidazolidine-1-carboxylate?
benzyl (4S,5S)-5-methyl-4-(4-methylphenyl)sulfanylcarbonyl-2-oxoimidazolidine-1-carboxylate has a molecular weight of 384.46 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S,5S)-5-methyl-4-(4-methylphenyl)sulfanylcarbonyl-2-oxoimidazolidine-1-carboxylate is sourced from PubChem (CID 12041292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).