cyclopropanecarbonyl chloride;4,4-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5H-1,3-thiazole;methyl 7-amino-2-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 7-(dibenzylamino)-2-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate

C104H105BClIN12O11S4 — CID 165004462

About cyclopropanecarbonyl chloride;4,4-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5H-1,3-thiazole;methyl 7-amino-2-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 7-(dibenzylamino)-2-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate

cyclopropanecarbonyl chloride;4,4-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5H-1,3-thiazole;methyl 7-amino-2-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 7-(dibenzylamino)-2-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 165004462) has the molecular formula C104H105BClIN12O11S4 and a molecular weight of 2000.49 g/mol. Its IUPAC name is cyclopropanecarbonyl chloride;4,4-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5H-1,3-thiazole;methyl 7-amino-2-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 7-(dibenzylamino)-2-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: cyclopropanecarbonyl chloride;4,4-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5H-1,3-thiazole;methyl 7-amino-2-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 7-(dibenzylamino)-2-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
• PubChem CID: 165004462
• Molecular Formula: C104H105BClIN12O11S4
• Molecular Weight: 2000.49 g/mol
• Exact Mass: 1998.57
• IUPAC Name: cyclopropanecarbonyl chloride;4,4-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5H-1,3-thiazole;methyl 7-amino-2-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 7-(dibenzylamino)-2-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
• SMILES: CC1(C)CSC(c2cccc(B3OC(C)(C)C(C)(C)O3)c2)=N1.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3cccc(C4=NC(C)(C)CS4)c3)cc12.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(I)n2S(=O)(=O)c1ccccc1.COC(=O)c1cnc(N)c2[nH]c(-c3cccc(C4=NC(C)(C)CS4)c3)cc12.O=C(Cl)C1CC1
• InChI: InChI=1S/C34H32N4O2S.C29H24IN3O4S.C20H20N4O2S.C17H24BNO2S.C4H5ClO/c1-34(2)22-41-32(37-34)26-16-10-15-25(17-26)29-18-27-28(33(39)40-3)19-35-31(30(27)36-29)38(20-23-11-6-4-7-12-23)21-24-13-8-5-9-14-24;1-37-29(34)25-18-31-28(32(19-21-11-5-2-6-12-21)20-22-13-7-3-8-14-22)27-24(25)17-26(30)33(27)38(35,36)23-15-9-4-10-16-23;1-20(2)10-27-18(24-20)12-6-4-5-11(7-12)15-8-13-14(19(25)26-3)9-22-17(21)16(13)23-15;1-15(2)11-22-14(19-15)12-8-7-9-13(10-12)18-20-16(3,4)17(5,6)21-18;5-4(6)3-1-2-3/h4-19,36H,20-22H2,1-3H3;2-18H,19-20H2,1H3;4-9,23H,10H2,1-3H3,(H2,21,22);7-10H,11H2,1-6H3;3H,1-2H2
• InChIKey: ITEHMISXIKDDGN-UHFFFAOYSA-N
• XLogP: 21.66
• TPSA: 293.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2000.49
LogP ≤ 5	21.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopropanecarbonyl chloride;4,4-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5H-1,3-thiazole;methyl 7-amino-2-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 7-(dibenzylamino)-2-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?

The IUPAC name of cyclopropanecarbonyl chloride;4,4-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5H-1,3-thiazole;methyl 7-amino-2-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 7-(dibenzylamino)-2-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (CID 165004462) is cyclopropanecarbonyl chloride;4,4-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5H-1,3-thiazole;methyl 7-amino-2-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 7-(dibenzylamino)-2-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.

What is the SMILES notation for cyclopropanecarbonyl chloride;4,4-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5H-1,3-thiazole;methyl 7-amino-2-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 7-(dibenzylamino)-2-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?

The canonical SMILES for cyclopropanecarbonyl chloride;4,4-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5H-1,3-thiazole;methyl 7-amino-2-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 7-(dibenzylamino)-2-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is CC1(C)CSC(c2cccc(B3OC(C)(C)C(C)(C)O3)c2)=N1.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3cccc(C4=NC(C)(C)CS4)c3)cc12.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(I)n2S(=O)(=O)c1ccccc1.COC(=O)c1cnc(N)c2[nH]c(-c3cccc(C4=NC(C)(C)CS4)c3)cc12.O=C(Cl)C1CC1.

What is the InChIKey of cyclopropanecarbonyl chloride;4,4-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5H-1,3-thiazole;methyl 7-amino-2-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 7-(dibenzylamino)-2-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?

The InChIKey is ITEHMISXIKDDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4O2S.C29H24IN3O4S.C20H20N4O2S.C17H24BNO2S.C4H5ClO/c1-34(2)22-41-32(37-34)26-16-10-15-25(17-26)29-18-27-28(33(39)40-3)19-35-31(30(27)36-29)38(20-23-11-6-4-7-12-23)21-24-13-8-5-9-14-24;1-37-29(34)25-18-31-28(32(19-21-11-5-2-6-12-21)20-22-13-7-3-8-14-22)27-24(25)17-26(30)33(27)38(35,36)23-15-9-4-10-16-23;1-20(2)10-27-18(24-20)12-6-4-5-11(7-12)15-8-13-14(19(25)26-3)9-22-17(21)16(13)23-15;1-15(2)11-22-14(19-15)12-8-7-9-13(10-12)18-20-16(3,4)17(5,6)21-18;5-4(6)3-1-2-3/h4-19,36H,20-22H2,1-3H3;2-18H,19-20H2,1H3;4-9,23H,10H2,1-3H3,(H2,21,22);7-10H,11H2,1-6H3;3H,1-2H2.

What are the key properties of cyclopropanecarbonyl chloride;4,4-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5H-1,3-thiazole;methyl 7-amino-2-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 7-(dibenzylamino)-2-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?

cyclopropanecarbonyl chloride;4,4-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5H-1,3-thiazole;methyl 7-amino-2-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 7-(dibenzylamino)-2-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 2000.49 g/mol, XLogP of 21.66, 22 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropanecarbonyl chloride;4,4-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5H-1,3-thiazole;methyl 7-amino-2-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 7-(dibenzylamino)-2-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 165004462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).