3-bromo-1,2-thiazole;2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(3,4-dihydro-2H-chromen-6-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-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C101H122BBr2N3O18S7 — CID 161352823

About 3-bromo-1,2-thiazole;2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(3,4-dihydro-2H-chromen-6-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-(3,4-dihydro-2H-chromen-6-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-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(3,4-dihydro-2H-chromen-6-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-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 161352823) has the molecular formula C101H122BBr2N3O18S7 and a molecular weight of 2061.18 g/mol. Its IUPAC name is 3-bromo-1,2-thiazole;2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(3,4-dihydro-2H-chromen-6-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-(3,4-dihydro-2H-chromen-6-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-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(3,4-dihydro-2H-chromen-6-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-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 161352823
• Molecular Formula: C101H122BBr2N3O18S7
• Molecular Weight: 2061.18 g/mol
• Exact Mass: 2057.52
• IUPAC Name: 3-bromo-1,2-thiazole;2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(3,4-dihydro-2H-chromen-6-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-(3,4-dihydro-2H-chromen-6-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)c1-c1ccc2c(c1)CCCO2.CCOC(=O)C(OC(C)(C)C)c1c(C)sc(B2OC(C)(C)C(C)(C)O2)c1-c1ccc2c(c1)CCCO2.CCOC(=O)C(OC(C)(C)C)c1c(C)sc(Br)c1-c1ccc2c(c1)CCCO2.Cc1sc(-c2ccsn2)c(-c2ccc3c(c2)CCCO3)c1C(OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C28H39BO6S.C25H29NO4S2.C23H25NO4S2.C22H27BrO4S.C3H2BrNS/c1-10-31-25(30)23(33-26(3,4)5)21-17(2)36-24(29-34-27(6,7)28(8,9)35-29)22(21)19-13-14-20-18(16-19)12-11-15-32-20;1-6-28-24(27)22(30-25(3,4)5)20-15(2)32-23(18-11-13-31-26-18)21(20)17-9-10-19-16(14-17)8-7-12-29-19;1-13-18(20(22(25)26)28-23(2,3)4)19(21(30-13)16-9-11-29-24-16)15-7-8-17-14(12-15)6-5-10-27-17;1-6-25-21(24)19(27-22(3,4)5)17-13(2)28-20(23)18(17)15-9-10-16-14(12-15)8-7-11-26-16;4-3-1-2-6-5-3/h13-14,16,23H,10-12,15H2,1-9H3;9-11,13-14,22H,6-8,12H2,1-5H3;7-9,11-12,20H,5-6,10H2,1-4H3,(H,25,26);9-10,12,19H,6-8,11H2,1-5H3;1-2H
• InChIKey: VODKJAKOKGIXRU-UHFFFAOYSA-N
• XLogP: 26.61
• TPSA: 247.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 27
• Rotatable Bonds: 22
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2061.18
LogP ≤ 5	26.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1,2-thiazole;2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(3,4-dihydro-2H-chromen-6-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-(3,4-dihydro-2H-chromen-6-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-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(3,4-dihydro-2H-chromen-6-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-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 161352823) is 3-bromo-1,2-thiazole;2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(3,4-dihydro-2H-chromen-6-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-(3,4-dihydro-2H-chromen-6-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-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(3,4-dihydro-2H-chromen-6-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-(3,4-dihydro-2H-chromen-6-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-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(3,4-dihydro-2H-chromen-6-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-(3,4-dihydro-2H-chromen-6-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)c1-c1ccc2c(c1)CCCO2.CCOC(=O)C(OC(C)(C)C)c1c(C)sc(B2OC(C)(C)C(C)(C)O2)c1-c1ccc2c(c1)CCCO2.CCOC(=O)C(OC(C)(C)C)c1c(C)sc(Br)c1-c1ccc2c(c1)CCCO2.Cc1sc(-c2ccsn2)c(-c2ccc3c(c2)CCCO3)c1C(OC(C)(C)C)C(=O)O.

What is the InChIKey of 3-bromo-1,2-thiazole;2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(3,4-dihydro-2H-chromen-6-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-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is VODKJAKOKGIXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39BO6S.C25H29NO4S2.C23H25NO4S2.C22H27BrO4S.C3H2BrNS/c1-10-31-25(30)23(33-26(3,4)5)21-17(2)36-24(29-34-27(6,7)28(8,9)35-29)22(21)19-13-14-20-18(16-19)12-11-15-32-20;1-6-28-24(27)22(30-25(3,4)5)20-15(2)32-23(18-11-13-31-26-18)21(20)17-9-10-19-16(14-17)8-7-12-29-19;1-13-18(20(22(25)26)28-23(2,3)4)19(21(30-13)16-9-11-29-24-16)15-7-8-17-14(12-15)6-5-10-27-17;1-6-25-21(24)19(27-22(3,4)5)17-13(2)28-20(23)18(17)15-9-10-16-14(12-15)8-7-11-26-16;4-3-1-2-6-5-3/h13-14,16,23H,10-12,15H2,1-9H3;9-11,13-14,22H,6-8,12H2,1-5H3;7-9,11-12,20H,5-6,10H2,1-4H3,(H,25,26);9-10,12,19H,6-8,11H2,1-5H3;1-2H.

What are the key properties of 3-bromo-1,2-thiazole;2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(3,4-dihydro-2H-chromen-6-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-(3,4-dihydro-2H-chromen-6-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-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(3,4-dihydro-2H-chromen-6-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-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 2061.18 g/mol, XLogP of 26.61, 22 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-1,2-thiazole;2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(3,4-dihydro-2H-chromen-6-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-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 161352823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).