(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate

C19H15N3O6S — CID 7791935

IUPAC(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
SMILESCSc1ccc(C(=O)c2ccccc2C(=O)OCc2nnc(C)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H15N3O6S/c1-11-20-21-17(28-11)10-27-19(24)14-6-4-3-5-13(14)18(23)12-7-8-16(29-2)15(9-12)22(25)26/h3-9H,10H2,1-2H3
InChIKeyCQZQGCNMXRNHPH-UHFFFAOYSA-N
MW413.41 g/mol
LogP3.60
Rot. Bonds7

About (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate

(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate (PubChem CID 7791935) has the molecular formula C19H15N3O6S and a molecular weight of 413.41 g/mol. Its IUPAC name is (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate.

Molecular Properties

Compound Name(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
PubChem CID7791935
Molecular FormulaC19H15N3O6S
Molecular Weight413.41 g/mol
Exact Mass413.07
IUPAC Name(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
SMILESCSc1ccc(C(=O)c2ccccc2C(=O)OCc2nnc(C)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H15N3O6S/c1-11-20-21-17(28-11)10-27-19(24)14-6-4-3-5-13(14)18(23)12-7-8-16(29-2)15(9-12)22(25)26/h3-9H,10H2,1-2H3
InChIKeyCQZQGCNMXRNHPH-UHFFFAOYSA-N
XLogP3.60
TPSA125.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 53.60
H-Bond Donors ≤ 50
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'}

Analyze (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate 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

phenyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 18081217
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 4821422
(2,2-dichlorocyclopropyl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 16959890
(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 41250909
(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 2-nitrobenzoate
CID 18169528
[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 42983727
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 41385776
[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 16958625
(5-methyl-1,2-oxazol-3-yl)methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7630410
(2-methyl-1,3-thiazol-4-yl)methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7678347
1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanone
CID 60703450
methyl 5-[[2-(4-chloro-3-nitrobenzoyl)benzoyl]oxymethyl]furan-2-carboxylate
CID 2616792

Frequently Asked Questions

What is the IUPAC name of (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate?
The IUPAC name of (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate (CID 7791935) is (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate.
What is the SMILES notation for (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate?
The canonical SMILES for (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate is CSc1ccc(C(=O)c2ccccc2C(=O)OCc2nnc(C)o2)cc1[N+](=O)[O-].
What is the InChIKey of (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate?
The InChIKey is CQZQGCNMXRNHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O6S/c1-11-20-21-17(28-11)10-27-19(24)14-6-4-3-5-13(14)18(23)12-7-8-16(29-2)15(9-12)22(25)26/h3-9H,10H2,1-2H3.
What are the key properties of (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate?
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate has a molecular weight of 413.41 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate is sourced from PubChem (CID 7791935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).