methyl 2-(4-bromophenyl)-2-[(S)-[(E)-(4-nitrophenyl)methylideneamino]sulfinyl]acetate

C16H13BrN2O5S — CID 134998716

IUPACmethyl 2-(4-bromophenyl)-2-[(S)-[(E)-(4-nitrophenyl)methylideneamino]sulfinyl]acetate
SMILESCOC(=O)C(c1ccc(Br)cc1)[S@](=O)/N=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13BrN2O5S/c1-24-16(20)15(12-4-6-13(17)7-5-12)25(23)18-10-11-2-8-14(9-3-11)19(21)22/h2-10,15H,1H3/b18-10+/t15?,25-/m0/s1
InChIKeyAUCMRAOZAKZAPD-IMYHDOJQSA-N
MW425.26 g/mol
LogP3.35
Rot. Bonds6

About methyl 2-(4-bromophenyl)-2-[(S)-[(E)-(4-nitrophenyl)methylideneamino]sulfinyl]acetate

methyl 2-(4-bromophenyl)-2-[(S)-[(E)-(4-nitrophenyl)methylideneamino]sulfinyl]acetate (PubChem CID 134998716) has the molecular formula C16H13BrN2O5S and a molecular weight of 425.26 g/mol. Its IUPAC name is methyl 2-(4-bromophenyl)-2-[(S)-[(E)-(4-nitrophenyl)methylideneamino]sulfinyl]acetate.

Molecular Properties

Compound Namemethyl 2-(4-bromophenyl)-2-[(S)-[(E)-(4-nitrophenyl)methylideneamino]sulfinyl]acetate
PubChem CID134998716
Molecular FormulaC16H13BrN2O5S
Molecular Weight425.26 g/mol
Exact Mass423.97
IUPAC Namemethyl 2-(4-bromophenyl)-2-[(S)-[(E)-(4-nitrophenyl)methylideneamino]sulfinyl]acetate
SMILESCOC(=O)C(c1ccc(Br)cc1)[S@](=O)/N=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13BrN2O5S/c1-24-16(20)15(12-4-6-13(17)7-5-12)25(23)18-10-11-2-8-14(9-3-11)19(21)22/h2-10,15H,1H3/b18-10+/t15?,25-/m0/s1
InChIKeyAUCMRAOZAKZAPD-IMYHDOJQSA-N
XLogP3.35
TPSA98.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.26
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-(4-bromophenyl)-2-[(S)-[(E)-(4-nitrophenyl)methylideneamino]sulfinyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-[(4-nitrophenyl)methylideneamino]propanoate
CID 102018768
dimethyl 2-(4-nitrophenyl)propanedioate
CID 2764303
1-bromo-4-nitrobenzene;ethane
CID 91498714
methyl N-[(Z)-(4-nitrophenyl)methylideneamino]carbamate
CID 5417428
methyl N-[(4-nitrophenyl)methylideneamino]carbamate
CID 909440
methyl N-[(E)-(4-nitrophenyl)methylideneamino]carbamate
CID 6898768
(NE,R)-2-methyl-N-[(4-nitrophenyl)methylidene]propane-2-sulfinamide
CID 11207533
dimethyl 2-[1-(4-nitrophenyl)ethyl]propanedioate
CID 19027104
methyl 2-(4-nitrophenyl)-3-oxobutanoate
CID 70847712
[(E)-[amino-(4-bromophenyl)methylidene]amino] (2S)-2-(4-nitrophenyl)propanoate
CID 6554762
dimethyl 2-(4-nitroanilino)propanedioate
CID 71335725
2-(3-bromophenoxy)-N-[(4-nitrophenyl)methylideneamino]propanamide
CID 4303081

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromophenyl)-2-[(S)-[(E)-(4-nitrophenyl)methylideneamino]sulfinyl]acetate?
The IUPAC name of methyl 2-(4-bromophenyl)-2-[(S)-[(E)-(4-nitrophenyl)methylideneamino]sulfinyl]acetate (CID 134998716) is methyl 2-(4-bromophenyl)-2-[(S)-[(E)-(4-nitrophenyl)methylideneamino]sulfinyl]acetate.
What is the SMILES notation for methyl 2-(4-bromophenyl)-2-[(S)-[(E)-(4-nitrophenyl)methylideneamino]sulfinyl]acetate?
The canonical SMILES for methyl 2-(4-bromophenyl)-2-[(S)-[(E)-(4-nitrophenyl)methylideneamino]sulfinyl]acetate is COC(=O)C(c1ccc(Br)cc1)[S@](=O)/N=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-(4-bromophenyl)-2-[(S)-[(E)-(4-nitrophenyl)methylideneamino]sulfinyl]acetate?
The InChIKey is AUCMRAOZAKZAPD-IMYHDOJQSA-N. The full InChI is InChI=1S/C16H13BrN2O5S/c1-24-16(20)15(12-4-6-13(17)7-5-12)25(23)18-10-11-2-8-14(9-3-11)19(21)22/h2-10,15H,1H3/b18-10+/t15?,25-/m0/s1.
What are the key properties of methyl 2-(4-bromophenyl)-2-[(S)-[(E)-(4-nitrophenyl)methylideneamino]sulfinyl]acetate?
methyl 2-(4-bromophenyl)-2-[(S)-[(E)-(4-nitrophenyl)methylideneamino]sulfinyl]acetate has a molecular weight of 425.26 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromophenyl)-2-[(S)-[(E)-(4-nitrophenyl)methylideneamino]sulfinyl]acetate is sourced from PubChem (CID 134998716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).