3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide

C19H12ClN3O3S — CID 9138081

IUPAC3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
SMILESO=S1(=O)c2cccc3cccc(c23)N1Cc1nc(-c2ccccc2Cl)no1
InChIInChI=1S/C19H12ClN3O3S/c20-14-8-2-1-7-13(14)19-21-17(26-22-19)11-23-15-9-3-5-12-6-4-10-16(18(12)15)27(23,24)25/h1-10H,11H2
InChIKeyPSKLVHXECDSTPA-UHFFFAOYSA-N
MW397.84 g/mol
LogP4.25
Rot. Bonds3

About 3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide

3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (PubChem CID 9138081) has the molecular formula C19H12ClN3O3S and a molecular weight of 397.84 g/mol. Its IUPAC name is 3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide.

Molecular Properties

Compound Name3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
PubChem CID9138081
Molecular FormulaC19H12ClN3O3S
Molecular Weight397.84 g/mol
Exact Mass397.03
IUPAC Name3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
SMILESO=S1(=O)c2cccc3cccc(c23)N1Cc1nc(-c2ccccc2Cl)no1
InChIInChI=1S/C19H12ClN3O3S/c20-14-8-2-1-7-13(14)19-21-17(26-22-19)11-23-15-9-3-5-12-6-4-10-16(18(12)15)27(23,24)25/h1-10H,11H2
InChIKeyPSKLVHXECDSTPA-UHFFFAOYSA-N
XLogP4.25
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.84
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The IUPAC name of 3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (CID 9138081) is 3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide.
What is the SMILES notation for 3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The canonical SMILES for 3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide is O=S1(=O)c2cccc3cccc(c23)N1Cc1nc(-c2ccccc2Cl)no1.
What is the InChIKey of 3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The InChIKey is PSKLVHXECDSTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN3O3S/c20-14-8-2-1-7-13(14)19-21-17(26-22-19)11-23-15-9-3-5-12-6-4-10-16(18(12)15)27(23,24)25/h1-10H,11H2.
What are the key properties of 3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide has a molecular weight of 397.84 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide is sourced from PubChem (CID 9138081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).