3-chloro-4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline

C12H12ClN3O3S — CID 115335833

IUPAC3-chloro-4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccc(-c2nc(C3CCS(=O)(=O)C3)no2)c(Cl)c1
InChIInChI=1S/C12H12ClN3O3S/c13-10-5-8(14)1-2-9(10)12-15-11(16-19-12)7-3-4-20(17,18)6-7/h1-2,5,7H,3-4,6,14H2
InChIKeyJOQAAXPKPAIRIP-UHFFFAOYSA-N
MW313.77 g/mol
LogP1.87
Rot. Bonds2

About 3-chloro-4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline

3-chloro-4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 115335833) has the molecular formula C12H12ClN3O3S and a molecular weight of 313.77 g/mol. Its IUPAC name is 3-chloro-4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name3-chloro-4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID115335833
Molecular FormulaC12H12ClN3O3S
Molecular Weight313.77 g/mol
Exact Mass313.03
IUPAC Name3-chloro-4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccc(-c2nc(C3CCS(=O)(=O)C3)no2)c(Cl)c1
InChIInChI=1S/C12H12ClN3O3S/c13-10-5-8(14)1-2-9(10)12-15-11(16-19-12)7-3-4-20(17,18)6-7/h1-2,5,7H,3-4,6,14H2
InChIKeyJOQAAXPKPAIRIP-UHFFFAOYSA-N
XLogP1.87
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.77
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 115335898
2-chloro-5-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 115336002
3-chloro-4-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65392148
2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-4-methoxyaniline
CID 115411915
3-chloro-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 80621088
4-[(E)-2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline
CID 115342491
4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 115335909
2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 115336022
2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 115336067
3-[5-[2-(2,2-dimethylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide
CID 154784814
4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methoxyphenol
CID 136965642
2-chloro-6-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)aniline
CID 112707854

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 3-chloro-4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline (CID 115335833) is 3-chloro-4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 3-chloro-4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 3-chloro-4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline is Nc1ccc(-c2nc(C3CCS(=O)(=O)C3)no2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is JOQAAXPKPAIRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3S/c13-10-5-8(14)1-2-9(10)12-15-11(16-19-12)7-3-4-20(17,18)6-7/h1-2,5,7H,3-4,6,14H2.
What are the key properties of 3-chloro-4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline?
3-chloro-4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 313.77 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 115335833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).