4-[2-(2,1,3-benzothiadiazol-4-yl)-2-methylpropyl]-6-tert-butyl-2,1,3-benzothiadiazole

C20H22N4S2 — CID 146262243

IUPAC4-[2-(2,1,3-benzothiadiazol-4-yl)-2-methylpropyl]-6-tert-butyl-2,1,3-benzothiadiazole
SMILESCC(C)(C)c1cc(CC(C)(C)c2cccc3nsnc23)c2nsnc2c1
InChIInChI=1S/C20H22N4S2/c1-19(2,3)13-9-12(17-16(10-13)22-26-23-17)11-20(4,5)14-7-6-8-15-18(14)24-25-21-15/h6-10H,11H2,1-5H3
InChIKeyHOZLEYVXZRKRPO-UHFFFAOYSA-N
MW382.56 g/mol
LogP5.51
Rot. Bonds3

About 4-[2-(2,1,3-benzothiadiazol-4-yl)-2-methylpropyl]-6-tert-butyl-2,1,3-benzothiadiazole

4-[2-(2,1,3-benzothiadiazol-4-yl)-2-methylpropyl]-6-tert-butyl-2,1,3-benzothiadiazole (PubChem CID 146262243) has the molecular formula C20H22N4S2 and a molecular weight of 382.56 g/mol. Its IUPAC name is 4-[2-(2,1,3-benzothiadiazol-4-yl)-2-methylpropyl]-6-tert-butyl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[2-(2,1,3-benzothiadiazol-4-yl)-2-methylpropyl]-6-tert-butyl-2,1,3-benzothiadiazole
PubChem CID146262243
Molecular FormulaC20H22N4S2
Molecular Weight382.56 g/mol
Exact Mass382.13
IUPAC Name4-[2-(2,1,3-benzothiadiazol-4-yl)-2-methylpropyl]-6-tert-butyl-2,1,3-benzothiadiazole
SMILESCC(C)(C)c1cc(CC(C)(C)c2cccc3nsnc23)c2nsnc2c1
InChIInChI=1S/C20H22N4S2/c1-19(2,3)13-9-12(17-16(10-13)22-26-23-17)11-20(4,5)14-7-6-8-15-18(14)24-25-21-15/h6-10H,11H2,1-5H3
InChIKeyHOZLEYVXZRKRPO-UHFFFAOYSA-N
XLogP5.51
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.56
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,1,3-benzothiadiazol-4-yl)-2-methylpropyl]-6-tert-butyl-2,1,3-benzothiadiazole?
The IUPAC name of 4-[2-(2,1,3-benzothiadiazol-4-yl)-2-methylpropyl]-6-tert-butyl-2,1,3-benzothiadiazole (CID 146262243) is 4-[2-(2,1,3-benzothiadiazol-4-yl)-2-methylpropyl]-6-tert-butyl-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[2-(2,1,3-benzothiadiazol-4-yl)-2-methylpropyl]-6-tert-butyl-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[2-(2,1,3-benzothiadiazol-4-yl)-2-methylpropyl]-6-tert-butyl-2,1,3-benzothiadiazole is CC(C)(C)c1cc(CC(C)(C)c2cccc3nsnc23)c2nsnc2c1.
What is the InChIKey of 4-[2-(2,1,3-benzothiadiazol-4-yl)-2-methylpropyl]-6-tert-butyl-2,1,3-benzothiadiazole?
The InChIKey is HOZLEYVXZRKRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4S2/c1-19(2,3)13-9-12(17-16(10-13)22-26-23-17)11-20(4,5)14-7-6-8-15-18(14)24-25-21-15/h6-10H,11H2,1-5H3.
What are the key properties of 4-[2-(2,1,3-benzothiadiazol-4-yl)-2-methylpropyl]-6-tert-butyl-2,1,3-benzothiadiazole?
4-[2-(2,1,3-benzothiadiazol-4-yl)-2-methylpropyl]-6-tert-butyl-2,1,3-benzothiadiazole has a molecular weight of 382.56 g/mol, XLogP of 5.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,1,3-benzothiadiazol-4-yl)-2-methylpropyl]-6-tert-butyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 146262243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).