6-bromo-1,3-benzothiazol-2-amine;N-(6-bromo-1,3-benzothiazol-2-yl)cyclopropanecarboxamide;3-bromo-5H-cyclopenta[b]pyridine;but-2-yne;but-2-yne;cyclopropanecarboxylic acid;4,4-difluorocyclohexan-1-ol;4,4-difluorocyclohexan-1-one;(4,4-difluorocyclohexyl) 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate;bis((4,4-difluorocyclohexyl) carbonochloridate);(4,4-difluorocyclohexyl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;methane;bis(N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide)

C138H154B2Br4Cl2F12N15O20S5- — CID 165016357

About 6-bromo-1,3-benzothiazol-2-amine;N-(6-bromo-1,3-benzothiazol-2-yl)cyclopropanecarboxamide;3-bromo-5H-cyclopenta[b]pyridine;but-2-yne;but-2-yne;cyclopropanecarboxylic acid;4,4-difluorocyclohexan-1-ol;4,4-difluorocyclohexan-1-one;(4,4-difluorocyclohexyl) 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate;bis((4,4-difluorocyclohexyl) carbonochloridate);(4,4-difluorocyclohexyl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;methane;bis(N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide)

6-bromo-1,3-benzothiazol-2-amine;N-(6-bromo-1,3-benzothiazol-2-yl)cyclopropanecarboxamide;3-bromo-5H-cyclopenta[b]pyridine;but-2-yne;but-2-yne;cyclopropanecarboxylic acid;4,4-difluorocyclohexan-1-ol;4,4-difluorocyclohexan-1-one;(4,4-difluorocyclohexyl) 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate;bis((4,4-difluorocyclohexyl) carbonochloridate);(4,4-difluorocyclohexyl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;methane;bis(N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide) (PubChem CID 165016357) has the molecular formula C138H154B2Br4Cl2F12N15O20S5- and a molecular weight of 3143.29 g/mol. Its IUPAC name is 6-bromo-1,3-benzothiazol-2-amine;N-(6-bromo-1,3-benzothiazol-2-yl)cyclopropanecarboxamide;3-bromo-5H-cyclopenta[b]pyridine;but-2-yne;but-2-yne;cyclopropanecarboxylic acid;4,4-difluorocyclohexan-1-ol;4,4-difluorocyclohexan-1-one;(4,4-difluorocyclohexyl) 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate;bis((4,4-difluorocyclohexyl) carbonochloridate);(4,4-difluorocyclohexyl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;methane;bis(N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide).

Molecular Properties

• Compound Name: 6-bromo-1,3-benzothiazol-2-amine;N-(6-bromo-1,3-benzothiazol-2-yl)cyclopropanecarboxamide;3-bromo-5H-cyclopenta[b]pyridine;but-2-yne;but-2-yne;cyclopropanecarboxylic acid;4,4-difluorocyclohexan-1-ol;4,4-difluorocyclohexan-1-one;(4,4-difluorocyclohexyl) 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate;bis((4,4-difluorocyclohexyl) carbonochloridate);(4,4-difluorocyclohexyl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;methane;bis(N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide)
• PubChem CID: 165016357
• Molecular Formula: C138H154B2Br4Cl2F12N15O20S5-
• Molecular Weight: 3143.29 g/mol
• Exact Mass: 3136.62
• IUPAC Name: 6-bromo-1,3-benzothiazol-2-amine;N-(6-bromo-1,3-benzothiazol-2-yl)cyclopropanecarboxamide;3-bromo-5H-cyclopenta[b]pyridine;but-2-yne;but-2-yne;cyclopropanecarboxylic acid;4,4-difluorocyclohexan-1-ol;4,4-difluorocyclohexan-1-one;(4,4-difluorocyclohexyl) 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate;bis((4,4-difluorocyclohexyl) carbonochloridate);(4,4-difluorocyclohexyl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;methane;bis(N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide)
• SMILES: Brc1cnc2c(c1)CC=C2.C.CC#CC.CC1(C)OB(c2ccc3nc(NC(=O)C4CC4)sc3c2)OC1(C)C.CC1(C)OB(c2ccc3nc(NC(=O)C4CC4)sc3c2)OC1(C)C.Nc1nc2ccc(Br)cc2s1.O=C(Cl)OC1CCC(F)(F)CC1.O=C(Cl)OC1CCC(F)(F)CC1.O=C(Nc1nc2ccc(-c3cnc4ccn(C(=O)OC5CCC(F)(F)CC5)c4c3)cc2s1)C1CC1.O=C(Nc1nc2ccc(Br)cc2s1)C1CC1.O=C(O)C1CC1.O=C(OC1CCC(F)(F)CC1)n1ccc2ncc(Br)cc21.O=C1CCC(F)(F)CC1.OC1CCC(F)(F)CC1.[CH2-]C#CC
• InChI: InChI=1S/C25H22F2N4O3S.2C17H21BN2O3S.C14H13BrF2N2O2.C11H9BrN2OS.C8H6BrN.C7H5BrN2S.2C7H9ClF2O2.C6H10F2O.C6H8F2O.C4H6O2.C4H6.C4H5.CH4/c26-25(27)8-5-17(6-9-25)34-24(33)31-10-7-18-20(31)11-16(13-28-18)15-3-4-19-21(12-15)35-23(29-19)30-22(32)14-1-2-14;2*1-16(2)17(3,4)23-18(22-16)11-7-8-12-13(9-11)24-15(19-12)20-14(21)10-5-6-10;15-9-7-12-11(18-8-9)3-6-19(12)13(20)21-10-1-4-14(16,17)5-2-10;12-7-3-4-8-9(5-7)16-11(13-8)14-10(15)6-1-2-6;9-7-4-6-2-1-3-8(6)10-5-7;8-4-1-2-5-6(3-4)11-7(9)10-5;2*8-6(11)12-5-1-3-7(9,10)4-2-5;2*7-6(8)3-1-5(9)2-4-6;5-4(6)3-1-2-3;2*1-3-4-2;/h3-4,7,10-14,17H,1-2,5-6,8-9H2,(H,29,30,32);2*7-10H,5-6H2,1-4H3,(H,19,20,21);3,6-8,10H,1-2,4-5H2;3-6H,1-2H2,(H,13,14,15);1,3-5H,2H2;1-3H,(H2,9,10);2*5H,1-4H2;5,9H,1-4H2;1-4H2;3H,1-2H2,(H,5,6);1-2H3;1H2,2H3;1H4/q;;;;;;;;;;;;;-1
• InChIKey: KMDKFTQDWYFYJI-UHFFFAOYSA-N
• XLogP: 37.13
• TPSA: 472.12 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 35
• Rotatable Bonds: 16
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3143.29
LogP ≤ 5	37.13
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1,3-benzothiazol-2-amine;N-(6-bromo-1,3-benzothiazol-2-yl)cyclopropanecarboxamide;3-bromo-5H-cyclopenta[b]pyridine;but-2-yne;but-2-yne;cyclopropanecarboxylic acid;4,4-difluorocyclohexan-1-ol;4,4-difluorocyclohexan-1-one;(4,4-difluorocyclohexyl) 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate;bis((4,4-difluorocyclohexyl) carbonochloridate);(4,4-difluorocyclohexyl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;methane;bis(N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide)?

The IUPAC name of 6-bromo-1,3-benzothiazol-2-amine;N-(6-bromo-1,3-benzothiazol-2-yl)cyclopropanecarboxamide;3-bromo-5H-cyclopenta[b]pyridine;but-2-yne;but-2-yne;cyclopropanecarboxylic acid;4,4-difluorocyclohexan-1-ol;4,4-difluorocyclohexan-1-one;(4,4-difluorocyclohexyl) 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate;bis((4,4-difluorocyclohexyl) carbonochloridate);(4,4-difluorocyclohexyl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;methane;bis(N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide) (CID 165016357) is 6-bromo-1,3-benzothiazol-2-amine;N-(6-bromo-1,3-benzothiazol-2-yl)cyclopropanecarboxamide;3-bromo-5H-cyclopenta[b]pyridine;but-2-yne;but-2-yne;cyclopropanecarboxylic acid;4,4-difluorocyclohexan-1-ol;4,4-difluorocyclohexan-1-one;(4,4-difluorocyclohexyl) 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate;bis((4,4-difluorocyclohexyl) carbonochloridate);(4,4-difluorocyclohexyl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;methane;bis(N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide).

What is the SMILES notation for 6-bromo-1,3-benzothiazol-2-amine;N-(6-bromo-1,3-benzothiazol-2-yl)cyclopropanecarboxamide;3-bromo-5H-cyclopenta[b]pyridine;but-2-yne;but-2-yne;cyclopropanecarboxylic acid;4,4-difluorocyclohexan-1-ol;4,4-difluorocyclohexan-1-one;(4,4-difluorocyclohexyl) 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate;bis((4,4-difluorocyclohexyl) carbonochloridate);(4,4-difluorocyclohexyl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;methane;bis(N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide)?

The canonical SMILES for 6-bromo-1,3-benzothiazol-2-amine;N-(6-bromo-1,3-benzothiazol-2-yl)cyclopropanecarboxamide;3-bromo-5H-cyclopenta[b]pyridine;but-2-yne;but-2-yne;cyclopropanecarboxylic acid;4,4-difluorocyclohexan-1-ol;4,4-difluorocyclohexan-1-one;(4,4-difluorocyclohexyl) 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate;bis((4,4-difluorocyclohexyl) carbonochloridate);(4,4-difluorocyclohexyl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;methane;bis(N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide) is Brc1cnc2c(c1)CC=C2.C.CC#CC.CC1(C)OB(c2ccc3nc(NC(=O)C4CC4)sc3c2)OC1(C)C.CC1(C)OB(c2ccc3nc(NC(=O)C4CC4)sc3c2)OC1(C)C.Nc1nc2ccc(Br)cc2s1.O=C(Cl)OC1CCC(F)(F)CC1.O=C(Cl)OC1CCC(F)(F)CC1.O=C(Nc1nc2ccc(-c3cnc4ccn(C(=O)OC5CCC(F)(F)CC5)c4c3)cc2s1)C1CC1.O=C(Nc1nc2ccc(Br)cc2s1)C1CC1.O=C(O)C1CC1.O=C(OC1CCC(F)(F)CC1)n1ccc2ncc(Br)cc21.O=C1CCC(F)(F)CC1.OC1CCC(F)(F)CC1.[CH2-]C#CC.

What is the InChIKey of 6-bromo-1,3-benzothiazol-2-amine;N-(6-bromo-1,3-benzothiazol-2-yl)cyclopropanecarboxamide;3-bromo-5H-cyclopenta[b]pyridine;but-2-yne;but-2-yne;cyclopropanecarboxylic acid;4,4-difluorocyclohexan-1-ol;4,4-difluorocyclohexan-1-one;(4,4-difluorocyclohexyl) 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate;bis((4,4-difluorocyclohexyl) carbonochloridate);(4,4-difluorocyclohexyl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;methane;bis(N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide)?

The InChIKey is KMDKFTQDWYFYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O3S.2C17H21BN2O3S.C14H13BrF2N2O2.C11H9BrN2OS.C8H6BrN.C7H5BrN2S.2C7H9ClF2O2.C6H10F2O.C6H8F2O.C4H6O2.C4H6.C4H5.CH4/c26-25(27)8-5-17(6-9-25)34-24(33)31-10-7-18-20(31)11-16(13-28-18)15-3-4-19-21(12-15)35-23(29-19)30-22(32)14-1-2-14;2*1-16(2)17(3,4)23-18(22-16)11-7-8-12-13(9-11)24-15(19-12)20-14(21)10-5-6-10;15-9-7-12-11(18-8-9)3-6-19(12)13(20)21-10-1-4-14(16,17)5-2-10;12-7-3-4-8-9(5-7)16-11(13-8)14-10(15)6-1-2-6;9-7-4-6-2-1-3-8(6)10-5-7;8-4-1-2-5-6(3-4)11-7(9)10-5;2*8-6(11)12-5-1-3-7(9,10)4-2-5;2*7-6(8)3-1-5(9)2-4-6;5-4(6)3-1-2-3;2*1-3-4-2;/h3-4,7,10-14,17H,1-2,5-6,8-9H2,(H,29,30,32);2*7-10H,5-6H2,1-4H3,(H,19,20,21);3,6-8,10H,1-2,4-5H2;3-6H,1-2H2,(H,13,14,15);1,3-5H,2H2;1-3H,(H2,9,10);2*5H,1-4H2;5,9H,1-4H2;1-4H2;3H,1-2H2,(H,5,6);1-2H3;1H2,2H3;1H4/q;;;;;;;;;;;;;-1;.

What are the key properties of 6-bromo-1,3-benzothiazol-2-amine;N-(6-bromo-1,3-benzothiazol-2-yl)cyclopropanecarboxamide;3-bromo-5H-cyclopenta[b]pyridine;but-2-yne;but-2-yne;cyclopropanecarboxylic acid;4,4-difluorocyclohexan-1-ol;4,4-difluorocyclohexan-1-one;(4,4-difluorocyclohexyl) 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate;bis((4,4-difluorocyclohexyl) carbonochloridate);(4,4-difluorocyclohexyl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;methane;bis(N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide)?

6-bromo-1,3-benzothiazol-2-amine;N-(6-bromo-1,3-benzothiazol-2-yl)cyclopropanecarboxamide;3-bromo-5H-cyclopenta[b]pyridine;but-2-yne;but-2-yne;cyclopropanecarboxylic acid;4,4-difluorocyclohexan-1-ol;4,4-difluorocyclohexan-1-one;(4,4-difluorocyclohexyl) 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate;bis((4,4-difluorocyclohexyl) carbonochloridate);(4,4-difluorocyclohexyl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;methane;bis(N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide) has a molecular weight of 3143.29 g/mol, XLogP of 37.13, 16 rotatable bonds, 7 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-1,3-benzothiazol-2-amine;N-(6-bromo-1,3-benzothiazol-2-yl)cyclopropanecarboxamide;3-bromo-5H-cyclopenta[b]pyridine;but-2-yne;but-2-yne;cyclopropanecarboxylic acid;4,4-difluorocyclohexan-1-ol;4,4-difluorocyclohexan-1-one;(4,4-difluorocyclohexyl) 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate;bis((4,4-difluorocyclohexyl) carbonochloridate);(4,4-difluorocyclohexyl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;methane;bis(N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide) is sourced from PubChem (CID 165016357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).