6-tert-butyl-3H-1,3-benzothiazol-2-one;5-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-1H-indazole

C34H42N4O2S — CID 162195549

IUPAC6-tert-butyl-3H-1,3-benzothiazol-2-one;5-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-1H-indazole
SMILESCC(C)(C)c1ccc2[nH]c(=O)sc2c1.CC(C)(C)c1ccc2[nH]ncc2c1.CC(C)(C)c1ccc2c(c1)CC(=O)N2
InChIInChI=1S/C12H15NO.C11H14N2.C11H13NOS/c1-12(2,3)9-4-5-10-8(6-9)7-11(14)13-10;1-11(2,3)9-4-5-10-8(6-9)7-12-13-10;1-11(2,3)7-4-5-8-9(6-7)14-10(13)12-8/h4-6H,7H2,1-3H3,(H,13,14);4-7H,1-3H3,(H,12,13);4-6H,1-3H3,(H,12,13)
InChIKeyZQWROVJGOLJRMY-UHFFFAOYSA-N
MW570.80 g/mol
LogP8.23
Rot. Bonds

About 6-tert-butyl-3H-1,3-benzothiazol-2-one;5-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-1H-indazole

6-tert-butyl-3H-1,3-benzothiazol-2-one;5-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-1H-indazole (PubChem CID 162195549) has the molecular formula C34H42N4O2S and a molecular weight of 570.80 g/mol. Its IUPAC name is 6-tert-butyl-3H-1,3-benzothiazol-2-one;5-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-1H-indazole.

Molecular Properties

Compound Name6-tert-butyl-3H-1,3-benzothiazol-2-one;5-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-1H-indazole
PubChem CID162195549
Molecular FormulaC34H42N4O2S
Molecular Weight570.80 g/mol
Exact Mass570.30
IUPAC Name6-tert-butyl-3H-1,3-benzothiazol-2-one;5-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-1H-indazole
SMILESCC(C)(C)c1ccc2[nH]c(=O)sc2c1.CC(C)(C)c1ccc2[nH]ncc2c1.CC(C)(C)c1ccc2c(c1)CC(=O)N2
InChIInChI=1S/C12H15NO.C11H14N2.C11H13NOS/c1-12(2,3)9-4-5-10-8(6-9)7-11(14)13-10;1-11(2,3)9-4-5-10-8(6-9)7-12-13-10;1-11(2,3)7-4-5-8-9(6-7)14-10(13)12-8/h4-6H,7H2,1-3H3,(H,13,14);4-7H,1-3H3,(H,12,13);4-6H,1-3H3,(H,12,13)
InChIKeyZQWROVJGOLJRMY-UHFFFAOYSA-N
XLogP8.23
TPSA90.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.80
LogP ≤ 58.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 6-tert-butyl-3H-1,3-benzothiazol-2-one;5-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-1H-indazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3H-1,3-benzothiazol-2-one;5-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-1H-indazole?
The IUPAC name of 6-tert-butyl-3H-1,3-benzothiazol-2-one;5-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-1H-indazole (CID 162195549) is 6-tert-butyl-3H-1,3-benzothiazol-2-one;5-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-1H-indazole.
What is the SMILES notation for 6-tert-butyl-3H-1,3-benzothiazol-2-one;5-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-1H-indazole?
The canonical SMILES for 6-tert-butyl-3H-1,3-benzothiazol-2-one;5-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-1H-indazole is CC(C)(C)c1ccc2[nH]c(=O)sc2c1.CC(C)(C)c1ccc2[nH]ncc2c1.CC(C)(C)c1ccc2c(c1)CC(=O)N2.
What is the InChIKey of 6-tert-butyl-3H-1,3-benzothiazol-2-one;5-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-1H-indazole?
The InChIKey is ZQWROVJGOLJRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO.C11H14N2.C11H13NOS/c1-12(2,3)9-4-5-10-8(6-9)7-11(14)13-10;1-11(2,3)9-4-5-10-8(6-9)7-12-13-10;1-11(2,3)7-4-5-8-9(6-7)14-10(13)12-8/h4-6H,7H2,1-3H3,(H,13,14);4-7H,1-3H3,(H,12,13);4-6H,1-3H3,(H,12,13).
What are the key properties of 6-tert-butyl-3H-1,3-benzothiazol-2-one;5-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-1H-indazole?
6-tert-butyl-3H-1,3-benzothiazol-2-one;5-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-1H-indazole has a molecular weight of 570.80 g/mol, XLogP of 8.23, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3H-1,3-benzothiazol-2-one;5-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-1H-indazole is sourced from PubChem (CID 162195549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).