[2-(5-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate

C17H13ClN2O5S — CID 8627547

IUPAC[2-(5-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
SMILESO=C(COC(=O)/C=C/Sc1ccccc1)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H13ClN2O5S/c18-12-6-7-15(20(23)24)14(10-12)19-16(21)11-25-17(22)8-9-26-13-4-2-1-3-5-13/h1-10H,11H2,(H,19,21)/b9-8+
InChIKeyMMCVRHPAAJOVDM-CMDGGOBGSA-N
MW392.82 g/mol
LogP4.04
Rot. Bonds7

About [2-(5-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate

[2-(5-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate (PubChem CID 8627547) has the molecular formula C17H13ClN2O5S and a molecular weight of 392.82 g/mol. Its IUPAC name is [2-(5-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate.

Molecular Properties

Compound Name[2-(5-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
PubChem CID8627547
Molecular FormulaC17H13ClN2O5S
Molecular Weight392.82 g/mol
Exact Mass392.02
IUPAC Name[2-(5-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
SMILESO=C(COC(=O)/C=C/Sc1ccccc1)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H13ClN2O5S/c18-12-6-7-15(20(23)24)14(10-12)19-16(21)11-25-17(22)8-9-26-13-4-2-1-3-5-13/h1-10H,11H2,(H,19,21)/b9-8+
InChIKeyMMCVRHPAAJOVDM-CMDGGOBGSA-N
XLogP4.04
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.82
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627509
[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627315
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627260
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627275
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-but-2-enoate
CID 7981215
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dichlorobenzoate
CID 7723969
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 8853834
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485682
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate
CID 7229805
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 3969674
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2543754
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7850318

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate?
The IUPAC name of [2-(5-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate (CID 8627547) is [2-(5-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate.
What is the SMILES notation for [2-(5-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate?
The canonical SMILES for [2-(5-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate is O=C(COC(=O)/C=C/Sc1ccccc1)Nc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of [2-(5-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate?
The InChIKey is MMCVRHPAAJOVDM-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H13ClN2O5S/c18-12-6-7-15(20(23)24)14(10-12)19-16(21)11-25-17(22)8-9-26-13-4-2-1-3-5-13/h1-10H,11H2,(H,19,21)/b9-8+.
What are the key properties of [2-(5-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate?
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate has a molecular weight of 392.82 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate is sourced from PubChem (CID 8627547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).