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

C12H12ClN3O3S — CID 115336002

IUPAC2-chloro-5-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1cc(-c2nc(C3CCS(=O)(=O)C3)no2)ccc1Cl
InChIInChI=1S/C12H12ClN3O3S/c13-9-2-1-7(5-10(9)14)12-15-11(16-19-12)8-3-4-20(17,18)6-8/h1-2,5,8H,3-4,6,14H2
InChIKeyRDDJNRYXJOUFRX-UHFFFAOYSA-N
MW313.77 g/mol
LogP1.87
Rot. Bonds2

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

2-chloro-5-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 115336002) has the molecular formula C12H12ClN3O3S and a molecular weight of 313.77 g/mol. Its IUPAC name is 2-chloro-5-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2-chloro-5-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID115336002
Molecular FormulaC12H12ClN3O3S
Molecular Weight313.77 g/mol
Exact Mass313.03
IUPAC Name2-chloro-5-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1cc(-c2nc(C3CCS(=O)(=O)C3)no2)ccc1Cl
InChIInChI=1S/C12H12ClN3O3S/c13-9-2-1-7(5-10(9)14)12-15-11(16-19-12)8-3-4-20(17,18)6-8/h1-2,5,8H,3-4,6,14H2
InChIKeyRDDJNRYXJOUFRX-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

4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 115335909
3-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 115335898
3-chloro-4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 115335833
4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methoxyphenol
CID 136965642
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]-4-methoxyaniline
CID 115411915
4-[(E)-2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline
CID 115342491
2-bromo-5-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)aniline
CID 107813765
2-methoxy-5-[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63743445
2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 115336067
3-(4,6-dichloropyrimidin-2-yl)thiolane 1,1-dioxide
CID 115336168
2,6-dichloro-4-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)aniline
CID 82830646

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2-chloro-5-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline (CID 115336002) is 2-chloro-5-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2-chloro-5-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2-chloro-5-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline is Nc1cc(-c2nc(C3CCS(=O)(=O)C3)no2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is RDDJNRYXJOUFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3S/c13-9-2-1-7(5-10(9)14)12-15-11(16-19-12)8-3-4-20(17,18)6-8/h1-2,5,8H,3-4,6,14H2.
What are the key properties of 2-chloro-5-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline?
2-chloro-5-[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 2-chloro-5-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 115336002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).