[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate

C24H19ClN4O5 — CID 51482015

IUPAC[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
SMILESCc1nc2cc(C(=O)O[C@@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)ccc2n1-c1ccccc1
InChIInChI=1S/C24H19ClN4O5/c1-14(23(30)27-20-13-18(29(32)33)9-10-19(20)25)34-24(31)16-8-11-22-21(12-16)26-15(2)28(22)17-6-4-3-5-7-17/h3-14H,1-2H3,(H,27,30)/t14-/m0/s1
InChIKeyDBHQTYLMFOFWHU-AWEZNQCLSA-N
MW478.89 g/mol
LogP5.08
Rot. Bonds6

About [(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate

[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate (PubChem CID 51482015) has the molecular formula C24H19ClN4O5 and a molecular weight of 478.89 g/mol. Its IUPAC name is [(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
PubChem CID51482015
Molecular FormulaC24H19ClN4O5
Molecular Weight478.89 g/mol
Exact Mass478.10
IUPAC Name[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
SMILESCc1nc2cc(C(=O)O[C@@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)ccc2n1-c1ccccc1
InChIInChI=1S/C24H19ClN4O5/c1-14(23(30)27-20-13-18(29(32)33)9-10-19(20)25)34-24(31)16-8-11-22-21(12-16)26-15(2)28(22)17-6-4-3-5-7-17/h3-14H,1-2H3,(H,27,30)/t14-/m0/s1
InChIKeyDBHQTYLMFOFWHU-AWEZNQCLSA-N
XLogP5.08
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.89
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 46621969
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
CID 46811600
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 27362425
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 18075891
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate
CID 55424748
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 2518670
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 2632962
[(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
CID 51466786
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
CID 55318526
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 7171308
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 2511466
N-(2-methyl-1-phenylbenzimidazol-5-yl)-4-nitrobenzamide
CID 5011969

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
The IUPAC name of [(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate (CID 51482015) is [(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate.
What is the SMILES notation for [(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
The canonical SMILES for [(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate is Cc1nc2cc(C(=O)O[C@@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)ccc2n1-c1ccccc1.
What is the InChIKey of [(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
The InChIKey is DBHQTYLMFOFWHU-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H19ClN4O5/c1-14(23(30)27-20-13-18(29(32)33)9-10-19(20)25)34-24(31)16-8-11-22-21(12-16)26-15(2)28(22)17-6-4-3-5-7-17/h3-14H,1-2H3,(H,27,30)/t14-/m0/s1.
What are the key properties of [(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate has a molecular weight of 478.89 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate is sourced from PubChem (CID 51482015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).