2-bromo-1,3-thiazole;tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(1,3-thiazol-2-yl)-1H-indol-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile

C104H108Br2ClN17O14S8 — CID 167689799

About 2-bromo-1,3-thiazole;tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(1,3-thiazol-2-yl)-1H-indol-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile

2-bromo-1,3-thiazole;tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(1,3-thiazol-2-yl)-1H-indol-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile (PubChem CID 167689799) has the molecular formula C104H108Br2ClN17O14S8 and a molecular weight of 2271.91 g/mol. Its IUPAC name is 2-bromo-1,3-thiazole;tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(1,3-thiazol-2-yl)-1H-indol-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile.

Molecular Properties

• Compound Name: 2-bromo-1,3-thiazole;tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(1,3-thiazol-2-yl)-1H-indol-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile
• PubChem CID: 167689799
• Molecular Formula: C104H108Br2ClN17O14S8
• Molecular Weight: 2271.91 g/mol
• Exact Mass: 2267.41
• IUPAC Name: 2-bromo-1,3-thiazole;tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(1,3-thiazol-2-yl)-1H-indol-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile
• SMILES: Brc1nccs1.CC(C)(C)OC(=O)CC1CC(Nc2c(-c3nccs3)cnc3[nH]ccc23)C1.Cc1ccc(S(=O)(=O)n2ccc3c(NC4CC(CC(=O)OC(C)(C)C)C4)c(-c4nccs4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(NC4CC(CC(=O)OC(C)(C)C)C4)c(Br)cnc32)cc1.N#Cc1cccc(S(=O)(=O)CC2CC(Nc3c(-c4nccs4)ccc4[nH]ccc34)C2)c1.[C-]#[N+]c1cccc(S(=O)(=O)Cl)c1
• InChI: InChI=1S/C27H30N4O4S2.C24H28BrN3O4S.C23H20N4O2S2.C20H24N4O2S.C7H4ClNO2S.C3H2BrNS/c1-17-5-7-20(8-6-17)37(33,34)31-11-9-21-24(22(16-29-25(21)31)26-28-10-12-36-26)30-19-13-18(14-19)15-23(32)35-27(2,3)4;1-15-5-7-18(8-6-15)33(30,31)28-10-9-19-22(20(25)14-26-23(19)28)27-17-11-16(12-17)13-21(29)32-24(2,3)4;24-13-15-2-1-3-18(12-15)31(28,29)14-16-10-17(11-16)27-22-19-6-7-25-21(19)5-4-20(22)23-26-8-9-30-23;1-20(2,3)26-16(25)10-12-8-13(9-12)24-17-14-4-5-21-18(14)23-11-15(17)19-22-6-7-27-19;1-9-6-3-2-4-7(5-6)12(8,10)11;4-3-5-1-2-6-3/h5-12,16,18-19H,13-15H2,1-4H3,(H,29,30);5-10,14,16-17H,11-13H2,1-4H3,(H,26,27);1-9,12,16-17,25,27H,10-11,14H2;4-7,11-13H,8-10H2,1-3H3,(H2,21,23,24);2-5H;1-2H
• InChIKey: WTIAKZKALZTNDT-UHFFFAOYSA-N
• XLogP: 24.40
• TPSA: 423.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 32
• Rotatable Bonds: 25
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2271.91
LogP ≤ 5	24.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,3-thiazole;tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(1,3-thiazol-2-yl)-1H-indol-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile?

The IUPAC name of 2-bromo-1,3-thiazole;tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(1,3-thiazol-2-yl)-1H-indol-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile (CID 167689799) is 2-bromo-1,3-thiazole;tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(1,3-thiazol-2-yl)-1H-indol-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile.

What is the SMILES notation for 2-bromo-1,3-thiazole;tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(1,3-thiazol-2-yl)-1H-indol-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile?

The canonical SMILES for 2-bromo-1,3-thiazole;tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(1,3-thiazol-2-yl)-1H-indol-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile is Brc1nccs1.CC(C)(C)OC(=O)CC1CC(Nc2c(-c3nccs3)cnc3[nH]ccc23)C1.Cc1ccc(S(=O)(=O)n2ccc3c(NC4CC(CC(=O)OC(C)(C)C)C4)c(-c4nccs4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(NC4CC(CC(=O)OC(C)(C)C)C4)c(Br)cnc32)cc1.N#Cc1cccc(S(=O)(=O)CC2CC(Nc3c(-c4nccs4)ccc4[nH]ccc34)C2)c1.[C-]#[N+]c1cccc(S(=O)(=O)Cl)c1.

What is the InChIKey of 2-bromo-1,3-thiazole;tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(1,3-thiazol-2-yl)-1H-indol-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile?

The InChIKey is WTIAKZKALZTNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4S2.C24H28BrN3O4S.C23H20N4O2S2.C20H24N4O2S.C7H4ClNO2S.C3H2BrNS/c1-17-5-7-20(8-6-17)37(33,34)31-11-9-21-24(22(16-29-25(21)31)26-28-10-12-36-26)30-19-13-18(14-19)15-23(32)35-27(2,3)4;1-15-5-7-18(8-6-15)33(30,31)28-10-9-19-22(20(25)14-26-23(19)28)27-17-11-16(12-17)13-21(29)32-24(2,3)4;24-13-15-2-1-3-18(12-15)31(28,29)14-16-10-17(11-16)27-22-19-6-7-25-21(19)5-4-20(22)23-26-8-9-30-23;1-20(2,3)26-16(25)10-12-8-13(9-12)24-17-14-4-5-21-18(14)23-11-15(17)19-22-6-7-27-19;1-9-6-3-2-4-7(5-6)12(8,10)11;4-3-5-1-2-6-3/h5-12,16,18-19H,13-15H2,1-4H3,(H,29,30);5-10,14,16-17H,11-13H2,1-4H3,(H,26,27);1-9,12,16-17,25,27H,10-11,14H2;4-7,11-13H,8-10H2,1-3H3,(H2,21,23,24);2-5H;1-2H.

What are the key properties of 2-bromo-1,3-thiazole;tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(1,3-thiazol-2-yl)-1H-indol-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile?

2-bromo-1,3-thiazole;tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(1,3-thiazol-2-yl)-1H-indol-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile has a molecular weight of 2271.91 g/mol, XLogP of 24.40, 25 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1,3-thiazole;tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(1,3-thiazol-2-yl)-1H-indol-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile is sourced from PubChem (CID 167689799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).