ethyl 4-[5-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzoate

C27H31NO2S — CID 71568952

IUPACethyl 4-[5-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2nc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)c(C)s2)cc1
InChIInChI=1S/C27H31NO2S/c1-7-30-25(29)19-10-8-18(9-11-19)24-28-23(17(2)31-24)20-12-13-21-22(16-20)27(5,6)15-14-26(21,3)4/h8-13,16H,7,14-15H2,1-6H3
InChIKeyODEHUXTWZOLVMD-UHFFFAOYSA-N
MW433.62 g/mol
LogP7.31
Rot. Bonds4

About ethyl 4-[5-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzoate

ethyl 4-[5-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzoate (PubChem CID 71568952) has the molecular formula C27H31NO2S and a molecular weight of 433.62 g/mol. Its IUPAC name is ethyl 4-[5-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzoate
PubChem CID71568952
Molecular FormulaC27H31NO2S
Molecular Weight433.62 g/mol
Exact Mass433.21
IUPAC Nameethyl 4-[5-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2nc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)c(C)s2)cc1
InChIInChI=1S/C27H31NO2S/c1-7-30-25(29)19-10-8-18(9-11-19)24-28-23(17(2)31-24)20-12-13-21-22(16-20)27(5,6)15-14-26(21,3)4/h8-13,16H,7,14-15H2,1-6H3
InChIKeyODEHUXTWZOLVMD-UHFFFAOYSA-N
XLogP7.31
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.62
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[5-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzoate 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 ethyl 4-[5-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzoate (CID 71568952) is ethyl 4-[5-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzoate is CCOC(=O)c1ccc(-c2nc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)c(C)s2)cc1.
What is the InChIKey of ethyl 4-[5-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzoate?
The InChIKey is ODEHUXTWZOLVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO2S/c1-7-30-25(29)19-10-8-18(9-11-19)24-28-23(17(2)31-24)20-12-13-21-22(16-20)27(5,6)15-14-26(21,3)4/h8-13,16H,7,14-15H2,1-6H3.
What are the key properties of ethyl 4-[5-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzoate?
ethyl 4-[5-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzoate has a molecular weight of 433.62 g/mol, XLogP of 7.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzoate is sourced from PubChem (CID 71568952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).