4-(3-benzyl-2H-indazol-5-yl)-5-tert-butyl-1,2-thiazole

C21H21N3S — CID 173218734

IUPAC4-(3-benzyl-2H-indazol-5-yl)-5-tert-butyl-1,2-thiazole
SMILESCC(C)(C)c1sncc1-c1ccc2n[nH]c(Cc3ccccc3)c2c1
InChIInChI=1S/C21H21N3S/c1-21(2,3)20-17(13-22-25-20)15-9-10-18-16(12-15)19(24-23-18)11-14-7-5-4-6-8-14/h4-10,12-13H,11H2,1-3H3,(H,23,24)
InChIKeyFDHLLTRZQYPJSG-UHFFFAOYSA-N
MW347.49 g/mol
LogP5.57
Rot. Bonds3

About 4-(3-benzyl-2H-indazol-5-yl)-5-tert-butyl-1,2-thiazole

4-(3-benzyl-2H-indazol-5-yl)-5-tert-butyl-1,2-thiazole (PubChem CID 173218734) has the molecular formula C21H21N3S and a molecular weight of 347.49 g/mol. Its IUPAC name is 4-(3-benzyl-2H-indazol-5-yl)-5-tert-butyl-1,2-thiazole.

Molecular Properties

Compound Name4-(3-benzyl-2H-indazol-5-yl)-5-tert-butyl-1,2-thiazole
PubChem CID173218734
Molecular FormulaC21H21N3S
Molecular Weight347.49 g/mol
Exact Mass347.15
IUPAC Name4-(3-benzyl-2H-indazol-5-yl)-5-tert-butyl-1,2-thiazole
SMILESCC(C)(C)c1sncc1-c1ccc2n[nH]c(Cc3ccccc3)c2c1
InChIInChI=1S/C21H21N3S/c1-21(2,3)20-17(13-22-25-20)15-9-10-18-16(12-15)19(24-23-18)11-14-7-5-4-6-8-14/h4-10,12-13H,11H2,1-3H3,(H,23,24)
InChIKeyFDHLLTRZQYPJSG-UHFFFAOYSA-N
XLogP5.57
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.49
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-benzyl-2H-indazol-5-yl)-5-tert-butyl-1,2-thiazole?
The IUPAC name of 4-(3-benzyl-2H-indazol-5-yl)-5-tert-butyl-1,2-thiazole (CID 173218734) is 4-(3-benzyl-2H-indazol-5-yl)-5-tert-butyl-1,2-thiazole.
What is the SMILES notation for 4-(3-benzyl-2H-indazol-5-yl)-5-tert-butyl-1,2-thiazole?
The canonical SMILES for 4-(3-benzyl-2H-indazol-5-yl)-5-tert-butyl-1,2-thiazole is CC(C)(C)c1sncc1-c1ccc2n[nH]c(Cc3ccccc3)c2c1.
What is the InChIKey of 4-(3-benzyl-2H-indazol-5-yl)-5-tert-butyl-1,2-thiazole?
The InChIKey is FDHLLTRZQYPJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3S/c1-21(2,3)20-17(13-22-25-20)15-9-10-18-16(12-15)19(24-23-18)11-14-7-5-4-6-8-14/h4-10,12-13H,11H2,1-3H3,(H,23,24).
What are the key properties of 4-(3-benzyl-2H-indazol-5-yl)-5-tert-butyl-1,2-thiazole?
4-(3-benzyl-2H-indazol-5-yl)-5-tert-butyl-1,2-thiazole has a molecular weight of 347.49 g/mol, XLogP of 5.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-benzyl-2H-indazol-5-yl)-5-tert-butyl-1,2-thiazole is sourced from PubChem (CID 173218734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).