2-(2-chloro-5-nitrophenyl)-5-(4-ethyl-5-methylthiophen-3-yl)-1,3,4-oxadiazole

C15H12ClN3O3S — CID 17349182

IUPAC2-(2-chloro-5-nitrophenyl)-5-(4-ethyl-5-methylthiophen-3-yl)-1,3,4-oxadiazole
SMILESCCc1c(-c2nnc(-c3cc([N+](=O)[O-])ccc3Cl)o2)csc1C
InChIInChI=1S/C15H12ClN3O3S/c1-3-10-8(2)23-7-12(10)15-18-17-14(22-15)11-6-9(19(20)21)4-5-13(11)16/h4-7H,3H2,1-2H3
InChIKeyHLBUJGICHFSJIH-UHFFFAOYSA-N
MW349.80 g/mol
LogP4.90
Rot. Bonds4

About 2-(2-chloro-5-nitrophenyl)-5-(4-ethyl-5-methylthiophen-3-yl)-1,3,4-oxadiazole

2-(2-chloro-5-nitrophenyl)-5-(4-ethyl-5-methylthiophen-3-yl)-1,3,4-oxadiazole (PubChem CID 17349182) has the molecular formula C15H12ClN3O3S and a molecular weight of 349.80 g/mol. Its IUPAC name is 2-(2-chloro-5-nitrophenyl)-5-(4-ethyl-5-methylthiophen-3-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-chloro-5-nitrophenyl)-5-(4-ethyl-5-methylthiophen-3-yl)-1,3,4-oxadiazole
PubChem CID17349182
Molecular FormulaC15H12ClN3O3S
Molecular Weight349.80 g/mol
Exact Mass349.03
IUPAC Name2-(2-chloro-5-nitrophenyl)-5-(4-ethyl-5-methylthiophen-3-yl)-1,3,4-oxadiazole
SMILESCCc1c(-c2nnc(-c3cc([N+](=O)[O-])ccc3Cl)o2)csc1C
InChIInChI=1S/C15H12ClN3O3S/c1-3-10-8(2)23-7-12(10)15-18-17-14(22-15)11-6-9(19(20)21)4-5-13(11)16/h4-7H,3H2,1-2H3
InChIKeyHLBUJGICHFSJIH-UHFFFAOYSA-N
XLogP4.90
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.80
LogP ≤ 54.90
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-(2-chloro-5-nitrophenyl)-1,3,4-oxadiazole
CID 71563519
5-(2-chloro-4-nitrophenyl)-1,3,4-oxadiazole-2-carbonitrile
CID 154210954
2-[5-(2-methyl-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 55034720
5-(2-chloro-4-nitrophenyl)-1,3,4-oxadiazol-2-amine
CID 71563503
2-(2-chlorophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 781502
N-[[5-(2-methyl-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62137568
2-[5-(2-methyl-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 62071298
2-(2-chloro-5-nitrophenyl)-5-methylpyridine
CID 66878225
1,3,5-trichloro-2-(2-chloro-5-nitrophenyl)benzene
CID 134630362
1-[5-(2-methyl-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 55035147
2-[[4-ethyl-5-(4-ethyl-5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 19721649
1-chloro-2-methyl-4-nitrobenzene;sulfane
CID 162192887

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-nitrophenyl)-5-(4-ethyl-5-methylthiophen-3-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(2-chloro-5-nitrophenyl)-5-(4-ethyl-5-methylthiophen-3-yl)-1,3,4-oxadiazole (CID 17349182) is 2-(2-chloro-5-nitrophenyl)-5-(4-ethyl-5-methylthiophen-3-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-chloro-5-nitrophenyl)-5-(4-ethyl-5-methylthiophen-3-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-chloro-5-nitrophenyl)-5-(4-ethyl-5-methylthiophen-3-yl)-1,3,4-oxadiazole is CCc1c(-c2nnc(-c3cc([N+](=O)[O-])ccc3Cl)o2)csc1C.
What is the InChIKey of 2-(2-chloro-5-nitrophenyl)-5-(4-ethyl-5-methylthiophen-3-yl)-1,3,4-oxadiazole?
The InChIKey is HLBUJGICHFSJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O3S/c1-3-10-8(2)23-7-12(10)15-18-17-14(22-15)11-6-9(19(20)21)4-5-13(11)16/h4-7H,3H2,1-2H3.
What are the key properties of 2-(2-chloro-5-nitrophenyl)-5-(4-ethyl-5-methylthiophen-3-yl)-1,3,4-oxadiazole?
2-(2-chloro-5-nitrophenyl)-5-(4-ethyl-5-methylthiophen-3-yl)-1,3,4-oxadiazole has a molecular weight of 349.80 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-nitrophenyl)-5-(4-ethyl-5-methylthiophen-3-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 17349182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).