5-[2,6-ditert-butyl-5-(1,3-thiazol-5-yl)naphthalen-1-yl]-1,3-thiazole

C24H26N2S2 — CID 169050430

IUPAC5-[2,6-ditert-butyl-5-(1,3-thiazol-5-yl)naphthalen-1-yl]-1,3-thiazole
SMILESCC(C)(C)c1ccc2c(-c3cncs3)c(C(C)(C)C)ccc2c1-c1cncs1
InChIInChI=1S/C24H26N2S2/c1-23(2,3)17-9-7-16-15(21(17)19-11-25-13-27-19)8-10-18(24(4,5)6)22(16)20-12-26-14-28-20/h7-14H,1-6H3
InChIKeyJTRGGJSDBLPZGO-UHFFFAOYSA-N
MW406.62 g/mol
LogP7.68
Rot. Bonds2

About 5-[2,6-ditert-butyl-5-(1,3-thiazol-5-yl)naphthalen-1-yl]-1,3-thiazole

5-[2,6-ditert-butyl-5-(1,3-thiazol-5-yl)naphthalen-1-yl]-1,3-thiazole (PubChem CID 169050430) has the molecular formula C24H26N2S2 and a molecular weight of 406.62 g/mol. Its IUPAC name is 5-[2,6-ditert-butyl-5-(1,3-thiazol-5-yl)naphthalen-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name5-[2,6-ditert-butyl-5-(1,3-thiazol-5-yl)naphthalen-1-yl]-1,3-thiazole
PubChem CID169050430
Molecular FormulaC24H26N2S2
Molecular Weight406.62 g/mol
Exact Mass406.15
IUPAC Name5-[2,6-ditert-butyl-5-(1,3-thiazol-5-yl)naphthalen-1-yl]-1,3-thiazole
SMILESCC(C)(C)c1ccc2c(-c3cncs3)c(C(C)(C)C)ccc2c1-c1cncs1
InChIInChI=1S/C24H26N2S2/c1-23(2,3)17-9-7-16-15(21(17)19-11-25-13-27-19)8-10-18(24(4,5)6)22(16)20-12-26-14-28-20/h7-14H,1-6H3
InChIKeyJTRGGJSDBLPZGO-UHFFFAOYSA-N
XLogP7.68
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.62
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2,6-ditert-butyl-5-(1,3-thiazol-5-yl)naphthalen-1-yl]-1,3-thiazole?
The IUPAC name of 5-[2,6-ditert-butyl-5-(1,3-thiazol-5-yl)naphthalen-1-yl]-1,3-thiazole (CID 169050430) is 5-[2,6-ditert-butyl-5-(1,3-thiazol-5-yl)naphthalen-1-yl]-1,3-thiazole.
What is the SMILES notation for 5-[2,6-ditert-butyl-5-(1,3-thiazol-5-yl)naphthalen-1-yl]-1,3-thiazole?
The canonical SMILES for 5-[2,6-ditert-butyl-5-(1,3-thiazol-5-yl)naphthalen-1-yl]-1,3-thiazole is CC(C)(C)c1ccc2c(-c3cncs3)c(C(C)(C)C)ccc2c1-c1cncs1.
What is the InChIKey of 5-[2,6-ditert-butyl-5-(1,3-thiazol-5-yl)naphthalen-1-yl]-1,3-thiazole?
The InChIKey is JTRGGJSDBLPZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2S2/c1-23(2,3)17-9-7-16-15(21(17)19-11-25-13-27-19)8-10-18(24(4,5)6)22(16)20-12-26-14-28-20/h7-14H,1-6H3.
What are the key properties of 5-[2,6-ditert-butyl-5-(1,3-thiazol-5-yl)naphthalen-1-yl]-1,3-thiazole?
5-[2,6-ditert-butyl-5-(1,3-thiazol-5-yl)naphthalen-1-yl]-1,3-thiazole has a molecular weight of 406.62 g/mol, XLogP of 7.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-ditert-butyl-5-(1,3-thiazol-5-yl)naphthalen-1-yl]-1,3-thiazole is sourced from PubChem (CID 169050430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).