2-ethyl-2-methyl-1,3-diphenyl-2λ4,1,3-benzothiadiazole

C21H22N2S — CID 118228823

IUPAC2-ethyl-2-methyl-1,3-diphenyl-2λ4,1,3-benzothiadiazole
SMILESCCS1(C)N(c2ccccc2)c2ccccc2N1c1ccccc1
InChIInChI=1S/C21H22N2S/c1-3-24(2)22(18-12-6-4-7-13-18)20-16-10-11-17-21(20)23(24)19-14-8-5-9-15-19/h4-17H,3H2,1-2H3
InChIKeyOOXOSFRPMCBFRR-UHFFFAOYSA-N
MW334.49 g/mol
LogP6.26
Rot. Bonds3

About 2-ethyl-2-methyl-1,3-diphenyl-2λ4,1,3-benzothiadiazole

2-ethyl-2-methyl-1,3-diphenyl-2λ4,1,3-benzothiadiazole (PubChem CID 118228823) has the molecular formula C21H22N2S and a molecular weight of 334.49 g/mol. Its IUPAC name is 2-ethyl-2-methyl-1,3-diphenyl-2λ4,1,3-benzothiadiazole.

Molecular Properties

Compound Name2-ethyl-2-methyl-1,3-diphenyl-2λ4,1,3-benzothiadiazole
PubChem CID118228823
Molecular FormulaC21H22N2S
Molecular Weight334.49 g/mol
Exact Mass334.15
IUPAC Name2-ethyl-2-methyl-1,3-diphenyl-2λ4,1,3-benzothiadiazole
SMILESCCS1(C)N(c2ccccc2)c2ccccc2N1c1ccccc1
InChIInChI=1S/C21H22N2S/c1-3-24(2)22(18-12-6-4-7-13-18)20-16-10-11-17-21(20)23(24)19-14-8-5-9-15-19/h4-17H,3H2,1-2H3
InChIKeyOOXOSFRPMCBFRR-UHFFFAOYSA-N
XLogP6.26
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.49
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-methyl-1,3-diphenyl-2λ4,1,3-benzothiadiazole?
The IUPAC name of 2-ethyl-2-methyl-1,3-diphenyl-2λ4,1,3-benzothiadiazole (CID 118228823) is 2-ethyl-2-methyl-1,3-diphenyl-2λ4,1,3-benzothiadiazole.
What is the SMILES notation for 2-ethyl-2-methyl-1,3-diphenyl-2λ4,1,3-benzothiadiazole?
The canonical SMILES for 2-ethyl-2-methyl-1,3-diphenyl-2λ4,1,3-benzothiadiazole is CCS1(C)N(c2ccccc2)c2ccccc2N1c1ccccc1.
What is the InChIKey of 2-ethyl-2-methyl-1,3-diphenyl-2λ4,1,3-benzothiadiazole?
The InChIKey is OOXOSFRPMCBFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2S/c1-3-24(2)22(18-12-6-4-7-13-18)20-16-10-11-17-21(20)23(24)19-14-8-5-9-15-19/h4-17H,3H2,1-2H3.
What are the key properties of 2-ethyl-2-methyl-1,3-diphenyl-2λ4,1,3-benzothiadiazole?
2-ethyl-2-methyl-1,3-diphenyl-2λ4,1,3-benzothiadiazole has a molecular weight of 334.49 g/mol, XLogP of 6.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-methyl-1,3-diphenyl-2λ4,1,3-benzothiadiazole is sourced from PubChem (CID 118228823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).