[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate

C19H15ClN4O6S — CID 33225955

IUPAC[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
SMILESCc1noc(CSc2ccccc2C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)n1
InChIInChI=1S/C19H15ClN4O6S/c1-11-21-18(30-23-11)10-31-16-5-3-2-4-13(16)19(26)29-9-17(25)22-15-8-12(24(27)28)6-7-14(15)20/h2-8H,9-10H2,1H3,(H,22,25)
InChIKeyMFFFJVZHEJNRBC-UHFFFAOYSA-N
MW462.87 g/mol
LogP4.03
Rot. Bonds8

About [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate

[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate (PubChem CID 33225955) has the molecular formula C19H15ClN4O6S and a molecular weight of 462.87 g/mol. Its IUPAC name is [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate.

Molecular Properties

Compound Name[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
PubChem CID33225955
Molecular FormulaC19H15ClN4O6S
Molecular Weight462.87 g/mol
Exact Mass462.04
IUPAC Name[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
SMILESCc1noc(CSc2ccccc2C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)n1
InChIInChI=1S/C19H15ClN4O6S/c1-11-21-18(30-23-11)10-31-16-5-3-2-4-13(16)19(26)29-9-17(25)22-15-8-12(24(27)28)6-7-14(15)20/h2-8H,9-10H2,1H3,(H,22,25)
InChIKeyMFFFJVZHEJNRBC-UHFFFAOYSA-N
XLogP4.03
TPSA137.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.87
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(3-chloroanilino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 30392152
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 46517523
[2-oxo-2-(2-phenoxyanilino)ethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 30392133
[2-(tert-butylamino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 18155183
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2484661
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 30392277
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 27066088
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 31056624
[2-(cyclopentylamino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 18155172
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 33235826
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylbenzoate
CID 33049660
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 43046900

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate?
The IUPAC name of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate (CID 33225955) is [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate.
What is the SMILES notation for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate?
The canonical SMILES for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate is Cc1noc(CSc2ccccc2C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)n1.
What is the InChIKey of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate?
The InChIKey is MFFFJVZHEJNRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O6S/c1-11-21-18(30-23-11)10-31-16-5-3-2-4-13(16)19(26)29-9-17(25)22-15-8-12(24(27)28)6-7-14(15)20/h2-8H,9-10H2,1H3,(H,22,25).
What are the key properties of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate?
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate has a molecular weight of 462.87 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate is sourced from PubChem (CID 33225955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).