5-[4,5-bis(4-chlorophenyl)-5-methyl-3-nitroso-4H-imidazol-2-yl]-2-tert-butyl-4-ethoxybenzenethiol

C28H29Cl2N3O2S — CID 143475620

IUPAC5-[4,5-bis(4-chlorophenyl)-5-methyl-3-nitroso-4H-imidazol-2-yl]-2-tert-butyl-4-ethoxybenzenethiol
SMILESCCOc1cc(C(C)(C)C)c(S)cc1C1=NC(C)(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1N=O
InChIInChI=1S/C28H29Cl2N3O2S/c1-6-35-23-16-22(27(2,3)4)24(36)15-21(23)26-31-28(5,18-9-13-20(30)14-10-18)25(33(26)32-34)17-7-11-19(29)12-8-17/h7-16,25,36H,6H2,1-5H3
InChIKeyHEUBOQSANRLSBJ-UHFFFAOYSA-N
MW542.53 g/mol
LogP8.38
Rot. Bonds6

About 5-[4,5-bis(4-chlorophenyl)-5-methyl-3-nitroso-4H-imidazol-2-yl]-2-tert-butyl-4-ethoxybenzenethiol

5-[4,5-bis(4-chlorophenyl)-5-methyl-3-nitroso-4H-imidazol-2-yl]-2-tert-butyl-4-ethoxybenzenethiol (PubChem CID 143475620) has the molecular formula C28H29Cl2N3O2S and a molecular weight of 542.53 g/mol. Its IUPAC name is 5-[4,5-bis(4-chlorophenyl)-5-methyl-3-nitroso-4H-imidazol-2-yl]-2-tert-butyl-4-ethoxybenzenethiol.

Molecular Properties

Compound Name5-[4,5-bis(4-chlorophenyl)-5-methyl-3-nitroso-4H-imidazol-2-yl]-2-tert-butyl-4-ethoxybenzenethiol
PubChem CID143475620
Molecular FormulaC28H29Cl2N3O2S
Molecular Weight542.53 g/mol
Exact Mass541.14
IUPAC Name5-[4,5-bis(4-chlorophenyl)-5-methyl-3-nitroso-4H-imidazol-2-yl]-2-tert-butyl-4-ethoxybenzenethiol
SMILESCCOc1cc(C(C)(C)C)c(S)cc1C1=NC(C)(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1N=O
InChIInChI=1S/C28H29Cl2N3O2S/c1-6-35-23-16-22(27(2,3)4)24(36)15-21(23)26-31-28(5,18-9-13-20(30)14-10-18)25(33(26)32-34)17-7-11-19(29)12-8-17/h7-16,25,36H,6H2,1-5H3
InChIKeyHEUBOQSANRLSBJ-UHFFFAOYSA-N
XLogP8.38
TPSA54.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.53
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-[4,5-bis(4-chlorophenyl)-5-methyl-3-nitroso-4H-imidazol-2-yl]-2-tert-butyl-4-ethoxybenzenethiol;N-methylmethanamine;1-(3-methylsulfanylpropyl)piperazine
CID 143475619
4-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-5-methyl-4H-imidazole-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
CID 58894226
1-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-5-methyl-4H-imidazole-3-carbonyl]piperidine-4-carboxylic acid
CID 142761305
3-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-5-methyl-4H-imidazole
CID 154254571
[4-[(4S,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-5-methyl-4H-imidazole-3-carbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 91553103
(4S,5S)-2-[4-tert-butyl-5-(dimethylsulfamoyl)-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride
CID 91110464
(4S,5S)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride
CID 91551511
2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-5-ethyl-1,4-dihydroimidazole
CID 68684406
[(5S)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-5-(4-chlorophenyl)-4,5-dimethyl-4H-imidazol-3-yl]-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 143787324
(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-N-piperidin-4-ylimidazole-1-carboxamide
CID 67206259
dimethylamino (4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carboxylate
CID 89120635
1-[(4S,5R)-2-(4-tert-butyl-2,5-diethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]-1,4-diazepan-5-one;hydrochloride
CID 67012877

Frequently Asked Questions

What is the IUPAC name of 5-[4,5-bis(4-chlorophenyl)-5-methyl-3-nitroso-4H-imidazol-2-yl]-2-tert-butyl-4-ethoxybenzenethiol?
The IUPAC name of 5-[4,5-bis(4-chlorophenyl)-5-methyl-3-nitroso-4H-imidazol-2-yl]-2-tert-butyl-4-ethoxybenzenethiol (CID 143475620) is 5-[4,5-bis(4-chlorophenyl)-5-methyl-3-nitroso-4H-imidazol-2-yl]-2-tert-butyl-4-ethoxybenzenethiol.
What is the SMILES notation for 5-[4,5-bis(4-chlorophenyl)-5-methyl-3-nitroso-4H-imidazol-2-yl]-2-tert-butyl-4-ethoxybenzenethiol?
The canonical SMILES for 5-[4,5-bis(4-chlorophenyl)-5-methyl-3-nitroso-4H-imidazol-2-yl]-2-tert-butyl-4-ethoxybenzenethiol is CCOc1cc(C(C)(C)C)c(S)cc1C1=NC(C)(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1N=O.
What is the InChIKey of 5-[4,5-bis(4-chlorophenyl)-5-methyl-3-nitroso-4H-imidazol-2-yl]-2-tert-butyl-4-ethoxybenzenethiol?
The InChIKey is HEUBOQSANRLSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N3O2S/c1-6-35-23-16-22(27(2,3)4)24(36)15-21(23)26-31-28(5,18-9-13-20(30)14-10-18)25(33(26)32-34)17-7-11-19(29)12-8-17/h7-16,25,36H,6H2,1-5H3.
What are the key properties of 5-[4,5-bis(4-chlorophenyl)-5-methyl-3-nitroso-4H-imidazol-2-yl]-2-tert-butyl-4-ethoxybenzenethiol?
5-[4,5-bis(4-chlorophenyl)-5-methyl-3-nitroso-4H-imidazol-2-yl]-2-tert-butyl-4-ethoxybenzenethiol has a molecular weight of 542.53 g/mol, XLogP of 8.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,5-bis(4-chlorophenyl)-5-methyl-3-nitroso-4H-imidazol-2-yl]-2-tert-butyl-4-ethoxybenzenethiol is sourced from PubChem (CID 143475620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).