2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenyl-1,3-thiazole;ethyl 3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1,3-thiazol-4-yl]benzoate;2-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4-pyridin-4-yl-1,3-thiazole

C66H66N4O8S3 — CID 142045155

IUPAC2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenyl-1,3-thiazole;ethyl 3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1,3-thiazol-4-yl]benzoate;2-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4-pyridin-4-yl-1,3-thiazole
SMILESCCOC(=O)c1cccc(-c2csc(-c3ccc(OC)c(OC4CCCC4)c3)n2)c1.COc1ccc(-c2nc(-c3ccccc3)cs2)cc1OC1CCCC1.COc1ccc(-c2nc(-c3ccncc3)cs2)c2c1OC1(CCCC1)C2
InChIInChI=1S/C24H25NO4S.C21H20N2O2S.C21H21NO2S/c1-3-28-24(26)18-8-6-7-16(13-18)20-15-30-23(25-20)17-11-12-21(27-2)22(14-17)29-19-9-4-5-10-19;1-24-18-5-4-15(16-12-21(25-19(16)18)8-2-3-9-21)20-23-17(13-26-20)14-6-10-22-11-7-14;1-23-19-12-11-16(13-20(19)24-17-9-5-6-10-17)21-22-18(14-25-21)15-7-3-2-4-8-15/h6-8,11-15,19H,3-5,9-10H2,1-2H3;4-7,10-11,13H,2-3,8-9,12H2,1H3;2-4,7-8,11-14,17H,5-6,9-10H2,1H3
InChIKeyUSXGZMPTGJMKGO-UHFFFAOYSA-N
MW1139.47 g/mol
LogP16.92
Rot. Bonds15

About 2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenyl-1,3-thiazole;ethyl 3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1,3-thiazol-4-yl]benzoate;2-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4-pyridin-4-yl-1,3-thiazole

2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenyl-1,3-thiazole;ethyl 3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1,3-thiazol-4-yl]benzoate;2-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4-pyridin-4-yl-1,3-thiazole (PubChem CID 142045155) has the molecular formula C66H66N4O8S3 and a molecular weight of 1139.47 g/mol. Its IUPAC name is 2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenyl-1,3-thiazole;ethyl 3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1,3-thiazol-4-yl]benzoate;2-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4-pyridin-4-yl-1,3-thiazole.

Molecular Properties

Compound Name2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenyl-1,3-thiazole;ethyl 3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1,3-thiazol-4-yl]benzoate;2-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4-pyridin-4-yl-1,3-thiazole
PubChem CID142045155
Molecular FormulaC66H66N4O8S3
Molecular Weight1139.47 g/mol
Exact Mass1138.40
IUPAC Name2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenyl-1,3-thiazole;ethyl 3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1,3-thiazol-4-yl]benzoate;2-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4-pyridin-4-yl-1,3-thiazole
SMILESCCOC(=O)c1cccc(-c2csc(-c3ccc(OC)c(OC4CCCC4)c3)n2)c1.COc1ccc(-c2nc(-c3ccccc3)cs2)cc1OC1CCCC1.COc1ccc(-c2nc(-c3ccncc3)cs2)c2c1OC1(CCCC1)C2
InChIInChI=1S/C24H25NO4S.C21H20N2O2S.C21H21NO2S/c1-3-28-24(26)18-8-6-7-16(13-18)20-15-30-23(25-20)17-11-12-21(27-2)22(14-17)29-19-9-4-5-10-19;1-24-18-5-4-15(16-12-21(25-19(16)18)8-2-3-9-21)20-23-17(13-26-20)14-6-10-22-11-7-14;1-23-19-12-11-16(13-20(19)24-17-9-5-6-10-17)21-22-18(14-25-21)15-7-3-2-4-8-15/h6-8,11-15,19H,3-5,9-10H2,1-2H3;4-7,10-11,13H,2-3,8-9,12H2,1H3;2-4,7-8,11-14,17H,5-6,9-10H2,1H3
InChIKeyUSXGZMPTGJMKGO-UHFFFAOYSA-N
XLogP16.92
TPSA133.24 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001139.47
LogP ≤ 516.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze 2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenyl-1,3-thiazole;ethyl 3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1,3-thiazol-4-yl]benzoate;2-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4-pyridin-4-yl-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenyl-1,3-thiazole;ethyl 3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1,3-thiazol-4-yl]benzoate;2-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4-pyridin-4-yl-1,3-thiazole?
The IUPAC name of 2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenyl-1,3-thiazole;ethyl 3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1,3-thiazol-4-yl]benzoate;2-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4-pyridin-4-yl-1,3-thiazole (CID 142045155) is 2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenyl-1,3-thiazole;ethyl 3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1,3-thiazol-4-yl]benzoate;2-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4-pyridin-4-yl-1,3-thiazole.
What is the SMILES notation for 2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenyl-1,3-thiazole;ethyl 3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1,3-thiazol-4-yl]benzoate;2-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4-pyridin-4-yl-1,3-thiazole?
The canonical SMILES for 2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenyl-1,3-thiazole;ethyl 3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1,3-thiazol-4-yl]benzoate;2-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4-pyridin-4-yl-1,3-thiazole is CCOC(=O)c1cccc(-c2csc(-c3ccc(OC)c(OC4CCCC4)c3)n2)c1.COc1ccc(-c2nc(-c3ccccc3)cs2)cc1OC1CCCC1.COc1ccc(-c2nc(-c3ccncc3)cs2)c2c1OC1(CCCC1)C2.
What is the InChIKey of 2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenyl-1,3-thiazole;ethyl 3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1,3-thiazol-4-yl]benzoate;2-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4-pyridin-4-yl-1,3-thiazole?
The InChIKey is USXGZMPTGJMKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4S.C21H20N2O2S.C21H21NO2S/c1-3-28-24(26)18-8-6-7-16(13-18)20-15-30-23(25-20)17-11-12-21(27-2)22(14-17)29-19-9-4-5-10-19;1-24-18-5-4-15(16-12-21(25-19(16)18)8-2-3-9-21)20-23-17(13-26-20)14-6-10-22-11-7-14;1-23-19-12-11-16(13-20(19)24-17-9-5-6-10-17)21-22-18(14-25-21)15-7-3-2-4-8-15/h6-8,11-15,19H,3-5,9-10H2,1-2H3;4-7,10-11,13H,2-3,8-9,12H2,1H3;2-4,7-8,11-14,17H,5-6,9-10H2,1H3.
What are the key properties of 2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenyl-1,3-thiazole;ethyl 3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1,3-thiazol-4-yl]benzoate;2-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4-pyridin-4-yl-1,3-thiazole?
2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenyl-1,3-thiazole;ethyl 3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1,3-thiazol-4-yl]benzoate;2-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4-pyridin-4-yl-1,3-thiazole has a molecular weight of 1139.47 g/mol, XLogP of 16.92, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenyl-1,3-thiazole;ethyl 3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1,3-thiazol-4-yl]benzoate;2-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4-pyridin-4-yl-1,3-thiazole is sourced from PubChem (CID 142045155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).