3-bromo-1,2-thiazole;2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C76H107BBrN3O11S6 — CID 158542375

About 3-bromo-1,2-thiazole;2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

3-bromo-1,2-thiazole;2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 158542375) has the molecular formula C76H107BBrN3O11S6 and a molecular weight of 1521.82 g/mol. Its IUPAC name is 3-bromo-1,2-thiazole;2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: 3-bromo-1,2-thiazole;2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 158542375
• Molecular Formula: C76H107BBrN3O11S6
• Molecular Weight: 1521.82 g/mol
• Exact Mass: 1519.55
• IUPAC Name: 3-bromo-1,2-thiazole;2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: Brc1ccsn1.CCOC(=O)C(OC(C)(C)C)c1c(C)sc(-c2ccsn2)c1C1=CCC(C)(C)CC1.CCOC(=O)C(OC(C)(C)C)c1c(C)sc(B2OC(C)(C)C(C)(C)O2)c1C1=CCC(C)(C)CC1.Cc1sc(-c2ccsn2)c(C2=CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C27H43BO5S.C24H33NO3S2.C22H29NO3S2.C3H2BrNS/c1-12-30-23(29)21(31-24(3,4)5)19-17(2)34-22(28-32-26(8,9)27(10,11)33-28)20(19)18-13-15-25(6,7)16-14-18;1-8-27-22(26)20(28-23(3,4)5)18-15(2)30-21(17-11-14-29-25-17)19(18)16-9-12-24(6,7)13-10-16;1-13-16(18(20(24)25)26-21(2,3)4)17(14-7-10-22(5,6)11-8-14)19(28-13)15-9-12-27-23-15;4-3-1-2-6-5-3/h13,21H,12,14-16H2,1-11H3;9,11,14,20H,8,10,12-13H2,1-7H3;7,9,12,18H,8,10-11H2,1-6H3,(H,24,25);1-2H
• InChIKey: HORMEOMUQJUKTK-UHFFFAOYSA-N
• XLogP: 22.18
• TPSA: 174.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1521.82
LogP ≤ 5	22.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1,2-thiazole;2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of 3-bromo-1,2-thiazole;2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 158542375) is 3-bromo-1,2-thiazole;2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for 3-bromo-1,2-thiazole;2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for 3-bromo-1,2-thiazole;2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is Brc1ccsn1.CCOC(=O)C(OC(C)(C)C)c1c(C)sc(-c2ccsn2)c1C1=CCC(C)(C)CC1.CCOC(=O)C(OC(C)(C)C)c1c(C)sc(B2OC(C)(C)C(C)(C)O2)c1C1=CCC(C)(C)CC1.Cc1sc(-c2ccsn2)c(C2=CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O.

What is the InChIKey of 3-bromo-1,2-thiazole;2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is HORMEOMUQJUKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43BO5S.C24H33NO3S2.C22H29NO3S2.C3H2BrNS/c1-12-30-23(29)21(31-24(3,4)5)19-17(2)34-22(28-32-26(8,9)27(10,11)33-28)20(19)18-13-15-25(6,7)16-14-18;1-8-27-22(26)20(28-23(3,4)5)18-15(2)30-21(17-11-14-29-25-17)19(18)16-9-12-24(6,7)13-10-16;1-13-16(18(20(24)25)26-21(2,3)4)17(14-7-10-22(5,6)11-8-14)19(28-13)15-9-12-27-23-15;4-3-1-2-6-5-3/h13,21H,12,14-16H2,1-11H3;9,11,14,20H,8,10,12-13H2,1-7H3;7,9,12,18H,8,10-11H2,1-6H3,(H,24,25);1-2H.

What are the key properties of 3-bromo-1,2-thiazole;2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

3-bromo-1,2-thiazole;2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 1521.82 g/mol, XLogP of 22.18, 17 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-1,2-thiazole;2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 158542375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).