[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate

C17H15ClN2O6S — CID 8013183

IUPAC[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1cc(SC)ccc1Cl
InChIInChI=1S/C17H15ClN2O6S/c1-25-15-6-3-10(20(23)24)7-14(15)19-16(21)9-26-17(22)12-8-11(27-2)4-5-13(12)18/h3-8H,9H2,1-2H3,(H,19,21)
InChIKeyQBCBLDWIHCRRJS-UHFFFAOYSA-N
MW410.84 g/mol
LogP3.77
Rot. Bonds7

About [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate

[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate (PubChem CID 8013183) has the molecular formula C17H15ClN2O6S and a molecular weight of 410.84 g/mol. Its IUPAC name is [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
PubChem CID8013183
Molecular FormulaC17H15ClN2O6S
Molecular Weight410.84 g/mol
Exact Mass410.03
IUPAC Name[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1cc(SC)ccc1Cl
InChIInChI=1S/C17H15ClN2O6S/c1-25-15-6-3-10(20(23)24)7-14(15)19-16(21)9-26-17(22)12-8-11(27-2)4-5-13(12)18/h3-8H,9H2,1-2H3,(H,19,21)
InChIKeyQBCBLDWIHCRRJS-UHFFFAOYSA-N
XLogP3.77
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.84
LogP ≤ 53.77
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

[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 8012277
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2,3-dichlorobenzoate
CID 8002328
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 2428263
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2615056
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953335
[2-(4-nitroanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014654
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8508080
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-phenylbenzoate
CID 7229241
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 40565879
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782632
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] propanoate
CID 2087469
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-fluorobenzoate
CID 8612605

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate?
The IUPAC name of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate (CID 8013183) is [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate.
What is the SMILES notation for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate?
The canonical SMILES for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate is COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1cc(SC)ccc1Cl.
What is the InChIKey of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate?
The InChIKey is QBCBLDWIHCRRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O6S/c1-25-15-6-3-10(20(23)24)7-14(15)19-16(21)9-26-17(22)12-8-11(27-2)4-5-13(12)18/h3-8H,9H2,1-2H3,(H,19,21).
What are the key properties of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate?
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate has a molecular weight of 410.84 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate is sourced from PubChem (CID 8013183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).