2-(2,6-dichloro-4-pyridinyl)-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazole

C22H22Cl2N2S — CID 2798644

IUPAC2-(2,6-dichloro-4-pyridinyl)-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazole
SMILESCC1(C)CCC(C)(C)c2cc(-c3csc(-c4cc(Cl)nc(Cl)c4)n3)ccc21
InChIInChI=1S/C22H22Cl2N2S/c1-21(2)7-8-22(3,4)16-9-13(5-6-15(16)21)17-12-27-20(25-17)14-10-18(23)26-19(24)11-14/h5-6,9-12H,7-8H2,1-4H3
InChIKeyWQLLHTCEFBXCQG-UHFFFAOYSA-N
MW417.41 g/mol
LogP7.53
Rot. Bonds2

About 2-(2,6-dichloro-4-pyridinyl)-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazole

2-(2,6-dichloro-4-pyridinyl)-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazole (PubChem CID 2798644) has the molecular formula C22H22Cl2N2S and a molecular weight of 417.41 g/mol. Its IUPAC name is 2-(2,6-dichloro-4-pyridinyl)-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-(2,6-dichloro-4-pyridinyl)-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazole
PubChem CID2798644
Molecular FormulaC22H22Cl2N2S
Molecular Weight417.41 g/mol
Exact Mass416.09
IUPAC Name2-(2,6-dichloro-4-pyridinyl)-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazole
SMILESCC1(C)CCC(C)(C)c2cc(-c3csc(-c4cc(Cl)nc(Cl)c4)n3)ccc21
InChIInChI=1S/C22H22Cl2N2S/c1-21(2)7-8-22(3,4)16-9-13(5-6-15(16)21)17-12-27-20(25-17)14-10-18(23)26-19(24)11-14/h5-6,9-12H,7-8H2,1-4H3
InChIKeyWQLLHTCEFBXCQG-UHFFFAOYSA-N
XLogP7.53
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.41
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichloro-4-pyridinyl)-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazole?
The IUPAC name of 2-(2,6-dichloro-4-pyridinyl)-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazole (CID 2798644) is 2-(2,6-dichloro-4-pyridinyl)-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazole.
What is the SMILES notation for 2-(2,6-dichloro-4-pyridinyl)-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazole?
The canonical SMILES for 2-(2,6-dichloro-4-pyridinyl)-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazole is CC1(C)CCC(C)(C)c2cc(-c3csc(-c4cc(Cl)nc(Cl)c4)n3)ccc21.
What is the InChIKey of 2-(2,6-dichloro-4-pyridinyl)-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazole?
The InChIKey is WQLLHTCEFBXCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2S/c1-21(2)7-8-22(3,4)16-9-13(5-6-15(16)21)17-12-27-20(25-17)14-10-18(23)26-19(24)11-14/h5-6,9-12H,7-8H2,1-4H3.
What are the key properties of 2-(2,6-dichloro-4-pyridinyl)-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazole?
2-(2,6-dichloro-4-pyridinyl)-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazole has a molecular weight of 417.41 g/mol, XLogP of 7.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichloro-4-pyridinyl)-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazole is sourced from PubChem (CID 2798644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).