4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

C27H26N4O5S — CID 95921899

IUPAC4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCOc1ccccc1N1C(=O)N(Cc2nc(-c3ccc(C(C)(C)C)cc3)no2)c2ccccc2S1(=O)=O
InChIInChI=1S/C27H26N4O5S/c1-27(2,3)19-15-13-18(14-16-19)25-28-24(36-29-25)17-30-21-10-6-8-12-23(21)37(33,34)31(26(30)32)20-9-5-7-11-22(20)35-4/h5-16H,17H2,1-4H3
InChIKeyIGGDIDOSCGZMMA-UHFFFAOYSA-N
MW518.60 g/mol
LogP5.38
Rot. Bonds5

About 4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 95921899) has the molecular formula C27H26N4O5S and a molecular weight of 518.60 g/mol. Its IUPAC name is 4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID95921899
Molecular FormulaC27H26N4O5S
Molecular Weight518.60 g/mol
Exact Mass518.16
IUPAC Name4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCOc1ccccc1N1C(=O)N(Cc2nc(-c3ccc(C(C)(C)C)cc3)no2)c2ccccc2S1(=O)=O
InChIInChI=1S/C27H26N4O5S/c1-27(2,3)19-15-13-18(14-16-19)25-28-24(36-29-25)17-30-21-10-6-8-12-23(21)37(33,34)31(26(30)32)20-9-5-7-11-22(20)35-4/h5-16H,17H2,1-4H3
InChIKeyIGGDIDOSCGZMMA-UHFFFAOYSA-N
XLogP5.38
TPSA105.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.60
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 95921899) is 4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is COc1ccccc1N1C(=O)N(Cc2nc(-c3ccc(C(C)(C)C)cc3)no2)c2ccccc2S1(=O)=O.
What is the InChIKey of 4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is IGGDIDOSCGZMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O5S/c1-27(2,3)19-15-13-18(14-16-19)25-28-24(36-29-25)17-30-21-10-6-8-12-23(21)37(33,34)31(26(30)32)20-9-5-7-11-22(20)35-4/h5-16H,17H2,1-4H3.
What are the key properties of 4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 518.60 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 95921899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).