2-[(1S)-1-(1-ethylbenzimidazol-2-yl)sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole

C19H17N5O3S — CID 40633514

IUPAC2-[(1S)-1-(1-ethylbenzimidazol-2-yl)sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
SMILESCCn1c(S[C@@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)nc2ccccc21
InChIInChI=1S/C19H17N5O3S/c1-3-23-16-7-5-4-6-15(16)20-19(23)28-12(2)17-21-22-18(27-17)13-8-10-14(11-9-13)24(25)26/h4-12H,3H2,1-2H3/t12-/m0/s1
InChIKeyGRKQNZSNWYCSOY-LBPRGKRZSA-N
MW395.44 g/mol
LogP4.87
Rot. Bonds6

About 2-[(1S)-1-(1-ethylbenzimidazol-2-yl)sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole

2-[(1S)-1-(1-ethylbenzimidazol-2-yl)sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole (PubChem CID 40633514) has the molecular formula C19H17N5O3S and a molecular weight of 395.44 g/mol. Its IUPAC name is 2-[(1S)-1-(1-ethylbenzimidazol-2-yl)sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(1S)-1-(1-ethylbenzimidazol-2-yl)sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
PubChem CID40633514
Molecular FormulaC19H17N5O3S
Molecular Weight395.44 g/mol
Exact Mass395.11
IUPAC Name2-[(1S)-1-(1-ethylbenzimidazol-2-yl)sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
SMILESCCn1c(S[C@@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)nc2ccccc21
InChIInChI=1S/C19H17N5O3S/c1-3-23-16-7-5-4-6-15(16)20-19(23)28-12(2)17-21-22-18(27-17)13-8-10-14(11-9-13)24(25)26/h4-12H,3H2,1-2H3/t12-/m0/s1
InChIKeyGRKQNZSNWYCSOY-LBPRGKRZSA-N
XLogP4.87
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[(1R)-1-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 8988381
2-[1-(2-methylphenyl)sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 60561674
2-[(1R)-1-naphthalen-2-ylsulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 7715911
2-[(1S)-1-(2-chlorophenyl)sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 7698681
2-[1-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 46825361
2-[(1S)-1-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 41104276
2-[1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 18776603
3-[(2-fluorophenyl)methyl]-5-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,2,4-triazol-4-amine
CID 25487898
2-(4-nitrophenyl)-5-[(1S)-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,4-oxadiazole
CID 7715395
2-(4-nitrophenyl)-5-propan-2-yl-1,3,4-oxadiazole
CID 11264781
2-(4-nitrophenyl)-5-[(1S)-1-(2,4,6-trimethylphenyl)sulfanylethyl]-1,3,4-oxadiazole
CID 8682124
2-(4-nitrophenyl)-5-[(1S)-1-(2,3,5,6-tetramethylphenyl)sulfanylethyl]-1,3,4-oxadiazole
CID 7716406

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(1-ethylbenzimidazol-2-yl)sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(1S)-1-(1-ethylbenzimidazol-2-yl)sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole (CID 40633514) is 2-[(1S)-1-(1-ethylbenzimidazol-2-yl)sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(1S)-1-(1-ethylbenzimidazol-2-yl)sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(1S)-1-(1-ethylbenzimidazol-2-yl)sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole is CCn1c(S[C@@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)nc2ccccc21.
What is the InChIKey of 2-[(1S)-1-(1-ethylbenzimidazol-2-yl)sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The InChIKey is GRKQNZSNWYCSOY-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H17N5O3S/c1-3-23-16-7-5-4-6-15(16)20-19(23)28-12(2)17-21-22-18(27-17)13-8-10-14(11-9-13)24(25)26/h4-12H,3H2,1-2H3/t12-/m0/s1.
What are the key properties of 2-[(1S)-1-(1-ethylbenzimidazol-2-yl)sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
2-[(1S)-1-(1-ethylbenzimidazol-2-yl)sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole has a molecular weight of 395.44 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(1-ethylbenzimidazol-2-yl)sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 40633514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).