[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate

C20H17ClN4O5S — CID 46811600

IUPAC[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
SMILESCSc1ncc(C(=O)OC(C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)n1-c1ccccc1
InChIInChI=1S/C20H17ClN4O5S/c1-12(18(26)23-16-10-14(25(28)29)8-9-15(16)21)30-19(27)17-11-22-20(31-2)24(17)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,23,26)
InChIKeyQILCHWRGYDFQHR-UHFFFAOYSA-N
MW460.90 g/mol
LogP4.34
Rot. Bonds7

About [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate

[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate (PubChem CID 46811600) has the molecular formula C20H17ClN4O5S and a molecular weight of 460.90 g/mol. Its IUPAC name is [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate.

Molecular Properties

Compound Name[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
PubChem CID46811600
Molecular FormulaC20H17ClN4O5S
Molecular Weight460.90 g/mol
Exact Mass460.06
IUPAC Name[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
SMILESCSc1ncc(C(=O)OC(C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)n1-c1ccccc1
InChIInChI=1S/C20H17ClN4O5S/c1-12(18(26)23-16-10-14(25(28)29)8-9-15(16)21)30-19(27)17-11-22-20(31-2)24(17)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,23,26)
InChIKeyQILCHWRGYDFQHR-UHFFFAOYSA-N
XLogP4.34
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.90
LogP ≤ 54.34
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

[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 42985150
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 51482015
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 1-benzyltriazole-4-carboxylate
CID 55517290
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 2511466
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate
CID 2515304
[(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
CID 51466786
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
CID 46811615
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
CID 55318526
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 18075891
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 5114611
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate
CID 55424748
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 3573339

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate?
The IUPAC name of [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate (CID 46811600) is [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate.
What is the SMILES notation for [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate?
The canonical SMILES for [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate is CSc1ncc(C(=O)OC(C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)n1-c1ccccc1.
What is the InChIKey of [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate?
The InChIKey is QILCHWRGYDFQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O5S/c1-12(18(26)23-16-10-14(25(28)29)8-9-15(16)21)30-19(27)17-11-22-20(31-2)24(17)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,23,26).
What are the key properties of [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate?
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate has a molecular weight of 460.90 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate is sourced from PubChem (CID 46811600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).