2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone

C17H12ClN3O4S — CID 7533953

IUPAC2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone
SMILESCc1ccc(C(=O)CSc2nnc(-c3cccc(Cl)c3)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H12ClN3O4S/c1-10-5-6-11(8-14(10)21(23)24)15(22)9-26-17-20-19-16(25-17)12-3-2-4-13(18)7-12/h2-8H,9H2,1H3
InChIKeySSBOXEOZZUBSDA-UHFFFAOYSA-N
MW389.82 g/mol
LogP4.58
Rot. Bonds6

About 2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone

2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone (PubChem CID 7533953) has the molecular formula C17H12ClN3O4S and a molecular weight of 389.82 g/mol. Its IUPAC name is 2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone
PubChem CID7533953
Molecular FormulaC17H12ClN3O4S
Molecular Weight389.82 g/mol
Exact Mass389.02
IUPAC Name2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone
SMILESCc1ccc(C(=O)CSc2nnc(-c3cccc(Cl)c3)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H12ClN3O4S/c1-10-5-6-11(8-14(10)21(23)24)15(22)9-26-17-20-19-16(25-17)12-3-2-4-13(18)7-12/h2-8H,9H2,1H3
InChIKeySSBOXEOZZUBSDA-UHFFFAOYSA-N
XLogP4.58
TPSA99.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.82
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone 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

2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethylphenyl)ethanone
CID 7661181
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,5-dimethylphenyl)ethanone
CID 3909064
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 861507
2-[5-(3-chlorophenyl)tetrazol-2-yl]-1-(4-methyl-3-nitrophenyl)ethanone
CID 7490603
1-(3-nitrophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 967579
1-[4-[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one
CID 8975056
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 7661213
2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone
CID 9344110
N'-[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide
CID 18287612
2-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 25156620
2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
CID 865831
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,5-diethylphenyl)ethanone
CID 7534155

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone?
The IUPAC name of 2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone (CID 7533953) is 2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone.
What is the SMILES notation for 2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone?
The canonical SMILES for 2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone is Cc1ccc(C(=O)CSc2nnc(-c3cccc(Cl)c3)o2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone?
The InChIKey is SSBOXEOZZUBSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O4S/c1-10-5-6-11(8-14(10)21(23)24)15(22)9-26-17-20-19-16(25-17)12-3-2-4-13(18)7-12/h2-8H,9H2,1H3.
What are the key properties of 2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone?
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone has a molecular weight of 389.82 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone is sourced from PubChem (CID 7533953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).