2-[(1S)-1-[(4-chlorophenyl)methylsulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole

C17H14ClN3O3S — CID 9417645

IUPAC2-[(1S)-1-[(4-chlorophenyl)methylsulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
SMILESC[C@H](SCc1ccc(Cl)cc1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C17H14ClN3O3S/c1-11(25-10-12-2-6-14(18)7-3-12)16-19-20-17(24-16)13-4-8-15(9-5-13)21(22)23/h2-9,11H,10H2,1H3/t11-/m0/s1
InChIKeyCMUJQMWRFBQHTO-NSHDSACASA-N
MW375.84 g/mol
LogP5.29
Rot. Bonds6

About 2-[(1S)-1-[(4-chlorophenyl)methylsulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole

2-[(1S)-1-[(4-chlorophenyl)methylsulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole (PubChem CID 9417645) has the molecular formula C17H14ClN3O3S and a molecular weight of 375.84 g/mol. Its IUPAC name is 2-[(1S)-1-[(4-chlorophenyl)methylsulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(1S)-1-[(4-chlorophenyl)methylsulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
PubChem CID9417645
Molecular FormulaC17H14ClN3O3S
Molecular Weight375.84 g/mol
Exact Mass375.04
IUPAC Name2-[(1S)-1-[(4-chlorophenyl)methylsulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
SMILESC[C@H](SCc1ccc(Cl)cc1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C17H14ClN3O3S/c1-11(25-10-12-2-6-14(18)7-3-12)16-19-20-17(24-16)13-4-8-15(9-5-13)21(22)23/h2-9,11H,10H2,1H3/t11-/m0/s1
InChIKeyCMUJQMWRFBQHTO-NSHDSACASA-N
XLogP5.29
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.84
LogP ≤ 55.29
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'}

Analyze 2-[(1S)-1-[(4-chlorophenyl)methylsulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole 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

(1R)-1-(4-chlorophenyl)-N-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]ethanamine
CID 8636329
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(4-chlorophenyl)acetate
CID 46824254
2-(4-nitrophenyl)-5-propan-2-yl-1,3,4-oxadiazole
CID 11264781
2-[(1S)-1-(2-chlorophenyl)sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 7698681
2-(1-benzylsulfanylethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 78807783
2-[1-(2-methylphenyl)sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 60561674
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
[(1R)-1-(3-chlorophenyl)ethyl]-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium
CID 8599230
2-(1-bromopropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 62856211
2-[(1R)-1-naphthalen-2-ylsulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 7715911
2-[(1S)-1-(1-adamantylsulfanyl)ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 8513538

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(4-chlorophenyl)methylsulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(1S)-1-[(4-chlorophenyl)methylsulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole (CID 9417645) is 2-[(1S)-1-[(4-chlorophenyl)methylsulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(1S)-1-[(4-chlorophenyl)methylsulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(1S)-1-[(4-chlorophenyl)methylsulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole is C[C@H](SCc1ccc(Cl)cc1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 2-[(1S)-1-[(4-chlorophenyl)methylsulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The InChIKey is CMUJQMWRFBQHTO-NSHDSACASA-N. The full InChI is InChI=1S/C17H14ClN3O3S/c1-11(25-10-12-2-6-14(18)7-3-12)16-19-20-17(24-16)13-4-8-15(9-5-13)21(22)23/h2-9,11H,10H2,1H3/t11-/m0/s1.
What are the key properties of 2-[(1S)-1-[(4-chlorophenyl)methylsulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
2-[(1S)-1-[(4-chlorophenyl)methylsulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole has a molecular weight of 375.84 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[(4-chlorophenyl)methylsulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 9417645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).