[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate

C19H15ClN4O5S — CID 29486724

IUPAC[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
SMILESCSc1ncc(C(=O)OCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])n1-c1ccccc1
InChIInChI=1S/C19H15ClN4O5S/c1-30-19-21-10-16(23(19)13-5-3-2-4-6-13)18(26)29-11-17(25)22-14-8-7-12(20)9-15(14)24(27)28/h2-10H,11H2,1H3,(H,22,25)
InChIKeyORRBDHQVEKRMMH-UHFFFAOYSA-N
MW446.87 g/mol
LogP3.95
Rot. Bonds7

About [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate

[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate (PubChem CID 29486724) has the molecular formula C19H15ClN4O5S and a molecular weight of 446.87 g/mol. Its IUPAC name is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate.

Molecular Properties

Compound Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
PubChem CID29486724
Molecular FormulaC19H15ClN4O5S
Molecular Weight446.87 g/mol
Exact Mass446.05
IUPAC Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
SMILESCSc1ncc(C(=O)OCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])n1-c1ccccc1
InChIInChI=1S/C19H15ClN4O5S/c1-30-19-21-10-16(23(19)13-5-3-2-4-6-13)18(26)29-11-17(25)22-14-8-7-12(20)9-15(14)24(27)28/h2-10H,11H2,1H3,(H,22,25)
InChIKeyORRBDHQVEKRMMH-UHFFFAOYSA-N
XLogP3.95
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.87
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-2-nitrophenyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 112779855
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 33348099
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 7485772
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 9413396
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 7867739
[2-oxo-2-(3-sulfamoylanilino)ethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
CID 43026666
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 7737610
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-chloropyridine-4-carboxylate
CID 24524517
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate
CID 55405046
[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
CID 16558954
N-(4-chloro-2-nitrophenyl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 108804190
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864629

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate?
The IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate (CID 29486724) is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate.
What is the SMILES notation for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate?
The canonical SMILES for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate is CSc1ncc(C(=O)OCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])n1-c1ccccc1.
What is the InChIKey of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate?
The InChIKey is ORRBDHQVEKRMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O5S/c1-30-19-21-10-16(23(19)13-5-3-2-4-6-13)18(26)29-11-17(25)22-14-8-7-12(20)9-15(14)24(27)28/h2-10H,11H2,1H3,(H,22,25).
What are the key properties of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate?
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate has a molecular weight of 446.87 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate is sourced from PubChem (CID 29486724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).