2-(4-tert-butylphenyl)-5-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole

C19H18ClN3O3S — CID 2961149

IUPAC2-(4-tert-butylphenyl)-5-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESCC(C)(C)c1ccc(-c2nnc(SCc3c(Cl)cccc3[N+](=O)[O-])o2)cc1
InChIInChI=1S/C19H18ClN3O3S/c1-19(2,3)13-9-7-12(8-10-13)17-21-22-18(26-17)27-11-14-15(20)5-4-6-16(14)23(24)25/h4-10H,11H2,1-3H3
InChIKeyKLESYAKTXHKWBM-UHFFFAOYSA-N
MW403.89 g/mol
LogP5.89
Rot. Bonds5

About 2-(4-tert-butylphenyl)-5-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole

2-(4-tert-butylphenyl)-5-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 2961149) has the molecular formula C19H18ClN3O3S and a molecular weight of 403.89 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-5-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
PubChem CID2961149
Molecular FormulaC19H18ClN3O3S
Molecular Weight403.89 g/mol
Exact Mass403.08
IUPAC Name2-(4-tert-butylphenyl)-5-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESCC(C)(C)c1ccc(-c2nnc(SCc3c(Cl)cccc3[N+](=O)[O-])o2)cc1
InChIInChI=1S/C19H18ClN3O3S/c1-19(2,3)13-9-7-12(8-10-13)17-21-22-18(26-17)27-11-14-15(20)5-4-6-16(14)23(24)25/h4-10H,11H2,1-3H3
InChIKeyKLESYAKTXHKWBM-UHFFFAOYSA-N
XLogP5.89
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.89
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-tert-butylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 1490571
2-(4-bromophenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 51139249
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 2281056
2-(4-tert-butylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 18776182
2-(3-nitrophenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 9344233
N-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide
CID 17297337
2-(3,5-dimethoxyphenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 7683400
2-(4-bromophenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 51139250
2-[(4-chlorophenyl)methylsulfanyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 808887
N-(4-tert-butylphenyl)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4312624
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-diphenylacetamide
CID 3147952
1-(2-chloro-6-nitrophenyl)-2-methylpropan-2-amine
CID 65015630

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-5-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-tert-butylphenyl)-5-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole (CID 2961149) is 2-(4-tert-butylphenyl)-5-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-tert-butylphenyl)-5-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-tert-butylphenyl)-5-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole is CC(C)(C)c1ccc(-c2nnc(SCc3c(Cl)cccc3[N+](=O)[O-])o2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-5-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is KLESYAKTXHKWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3S/c1-19(2,3)13-9-7-12(8-10-13)17-21-22-18(26-17)27-11-14-15(20)5-4-6-16(14)23(24)25/h4-10H,11H2,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-5-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
2-(4-tert-butylphenyl)-5-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 403.89 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-5-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 2961149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).