2-amino-4-chlorobenzenethiol;tert-butyl (3S)-6-[2-[1-(dimethylamino)propan-2-yl]-1,3-benzothiazol-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl (3S)-3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;2-(5-chloro-1,3-benzothiazol-2-yl)-N,N-dimethylpropan-1-amine;3-(dimethylamino)-2-methylpropanoic acid;N,N-dimethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]propan-1-amine

C77H112BCl2F3N10O11S5 — CID 165033295

About 2-amino-4-chlorobenzenethiol;tert-butyl (3S)-6-[2-[1-(dimethylamino)propan-2-yl]-1,3-benzothiazol-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl (3S)-3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;2-(5-chloro-1,3-benzothiazol-2-yl)-N,N-dimethylpropan-1-amine;3-(dimethylamino)-2-methylpropanoic acid;N,N-dimethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]propan-1-amine

2-amino-4-chlorobenzenethiol;tert-butyl (3S)-6-[2-[1-(dimethylamino)propan-2-yl]-1,3-benzothiazol-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl (3S)-3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;2-(5-chloro-1,3-benzothiazol-2-yl)-N,N-dimethylpropan-1-amine;3-(dimethylamino)-2-methylpropanoic acid;N,N-dimethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]propan-1-amine (PubChem CID 165033295) has the molecular formula C77H112BCl2F3N10O11S5 and a molecular weight of 1652.85 g/mol. Its IUPAC name is 2-amino-4-chlorobenzenethiol;tert-butyl (3S)-6-[2-[1-(dimethylamino)propan-2-yl]-1,3-benzothiazol-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl (3S)-3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;2-(5-chloro-1,3-benzothiazol-2-yl)-N,N-dimethylpropan-1-amine;3-(dimethylamino)-2-methylpropanoic acid;N,N-dimethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]propan-1-amine.

Molecular Properties

• Compound Name: 2-amino-4-chlorobenzenethiol;tert-butyl (3S)-6-[2-[1-(dimethylamino)propan-2-yl]-1,3-benzothiazol-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl (3S)-3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;2-(5-chloro-1,3-benzothiazol-2-yl)-N,N-dimethylpropan-1-amine;3-(dimethylamino)-2-methylpropanoic acid;N,N-dimethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]propan-1-amine
• PubChem CID: 165033295
• Molecular Formula: C77H112BCl2F3N10O11S5
• Molecular Weight: 1652.85 g/mol
• Exact Mass: 1650.65
• IUPAC Name: 2-amino-4-chlorobenzenethiol;tert-butyl (3S)-6-[2-[1-(dimethylamino)propan-2-yl]-1,3-benzothiazol-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl (3S)-3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;2-(5-chloro-1,3-benzothiazol-2-yl)-N,N-dimethylpropan-1-amine;3-(dimethylamino)-2-methylpropanoic acid;N,N-dimethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]propan-1-amine
• SMILES: CC(CN(C)C)C(=O)O.CC(CN(C)C)c1nc2cc(B3OC(C)(C)C(C)(C)O3)ccc2s1.CC(CN(C)C)c1nc2cc(C3=CC[C@H](C)CN3C(=O)OC(C)(C)C)ccc2s1.CC(CN(C)C)c1nc2cc(Cl)ccc2s1.C[C@H]1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.Nc1cc(Cl)ccc1S
• InChI: InChI=1S/C23H33N3O2S.C18H27BN2O2S.C12H15ClN2S.C12H18F3NO5S.C6H6ClNS.C6H13NO2/c1-15-8-10-19(26(13-15)22(27)28-23(3,4)5)17-9-11-20-18(12-17)24-21(29-20)16(2)14-25(6)7;1-12(11-21(6)7)16-20-14-10-13(8-9-15(14)24-16)19-22-17(2,3)18(4,5)23-19;1-8(7-15(2)3)12-14-10-6-9(13)4-5-11(10)16-12;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;7-4-1-2-6(9)5(8)3-4;1-5(6(8)9)4-7(2)3/h9-12,15-16H,8,13-14H2,1-7H3;8-10,12H,11H2,1-7H3;4-6,8H,7H2,1-3H3;6,8H,5,7H2,1-4H3;1-3,9H,8H2;5H,4H2,1-3H3,(H,8,9)/t15-,16?;;;8-;;/m0..0../s1
• InChIKey: MZNYBPRHKJWUKV-NZPQBYIJSA-N
• XLogP: 17.91
• TPSA: 235.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1652.85
LogP ≤ 5	17.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-chlorobenzenethiol;tert-butyl (3S)-6-[2-[1-(dimethylamino)propan-2-yl]-1,3-benzothiazol-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl (3S)-3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;2-(5-chloro-1,3-benzothiazol-2-yl)-N,N-dimethylpropan-1-amine;3-(dimethylamino)-2-methylpropanoic acid;N,N-dimethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]propan-1-amine?

The IUPAC name of 2-amino-4-chlorobenzenethiol;tert-butyl (3S)-6-[2-[1-(dimethylamino)propan-2-yl]-1,3-benzothiazol-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl (3S)-3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;2-(5-chloro-1,3-benzothiazol-2-yl)-N,N-dimethylpropan-1-amine;3-(dimethylamino)-2-methylpropanoic acid;N,N-dimethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]propan-1-amine (CID 165033295) is 2-amino-4-chlorobenzenethiol;tert-butyl (3S)-6-[2-[1-(dimethylamino)propan-2-yl]-1,3-benzothiazol-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl (3S)-3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;2-(5-chloro-1,3-benzothiazol-2-yl)-N,N-dimethylpropan-1-amine;3-(dimethylamino)-2-methylpropanoic acid;N,N-dimethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]propan-1-amine.

What is the SMILES notation for 2-amino-4-chlorobenzenethiol;tert-butyl (3S)-6-[2-[1-(dimethylamino)propan-2-yl]-1,3-benzothiazol-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl (3S)-3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;2-(5-chloro-1,3-benzothiazol-2-yl)-N,N-dimethylpropan-1-amine;3-(dimethylamino)-2-methylpropanoic acid;N,N-dimethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]propan-1-amine?

The canonical SMILES for 2-amino-4-chlorobenzenethiol;tert-butyl (3S)-6-[2-[1-(dimethylamino)propan-2-yl]-1,3-benzothiazol-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl (3S)-3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;2-(5-chloro-1,3-benzothiazol-2-yl)-N,N-dimethylpropan-1-amine;3-(dimethylamino)-2-methylpropanoic acid;N,N-dimethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]propan-1-amine is CC(CN(C)C)C(=O)O.CC(CN(C)C)c1nc2cc(B3OC(C)(C)C(C)(C)O3)ccc2s1.CC(CN(C)C)c1nc2cc(C3=CC[C@H](C)CN3C(=O)OC(C)(C)C)ccc2s1.CC(CN(C)C)c1nc2cc(Cl)ccc2s1.C[C@H]1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.Nc1cc(Cl)ccc1S.

What is the InChIKey of 2-amino-4-chlorobenzenethiol;tert-butyl (3S)-6-[2-[1-(dimethylamino)propan-2-yl]-1,3-benzothiazol-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl (3S)-3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;2-(5-chloro-1,3-benzothiazol-2-yl)-N,N-dimethylpropan-1-amine;3-(dimethylamino)-2-methylpropanoic acid;N,N-dimethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]propan-1-amine?

The InChIKey is MZNYBPRHKJWUKV-NZPQBYIJSA-N. The full InChI is InChI=1S/C23H33N3O2S.C18H27BN2O2S.C12H15ClN2S.C12H18F3NO5S.C6H6ClNS.C6H13NO2/c1-15-8-10-19(26(13-15)22(27)28-23(3,4)5)17-9-11-20-18(12-17)24-21(29-20)16(2)14-25(6)7;1-12(11-21(6)7)16-20-14-10-13(8-9-15(14)24-16)19-22-17(2,3)18(4,5)23-19;1-8(7-15(2)3)12-14-10-6-9(13)4-5-11(10)16-12;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;7-4-1-2-6(9)5(8)3-4;1-5(6(8)9)4-7(2)3/h9-12,15-16H,8,13-14H2,1-7H3;8-10,12H,11H2,1-7H3;4-6,8H,7H2,1-3H3;6,8H,5,7H2,1-4H3;1-3,9H,8H2;5H,4H2,1-3H3,(H,8,9)/t15-,16?;;;8-;;/m0..0../s1.

What are the key properties of 2-amino-4-chlorobenzenethiol;tert-butyl (3S)-6-[2-[1-(dimethylamino)propan-2-yl]-1,3-benzothiazol-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl (3S)-3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;2-(5-chloro-1,3-benzothiazol-2-yl)-N,N-dimethylpropan-1-amine;3-(dimethylamino)-2-methylpropanoic acid;N,N-dimethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]propan-1-amine?

2-amino-4-chlorobenzenethiol;tert-butyl (3S)-6-[2-[1-(dimethylamino)propan-2-yl]-1,3-benzothiazol-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl (3S)-3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;2-(5-chloro-1,3-benzothiazol-2-yl)-N,N-dimethylpropan-1-amine;3-(dimethylamino)-2-methylpropanoic acid;N,N-dimethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]propan-1-amine has a molecular weight of 1652.85 g/mol, XLogP of 17.91, 16 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-chlorobenzenethiol;tert-butyl (3S)-6-[2-[1-(dimethylamino)propan-2-yl]-1,3-benzothiazol-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl (3S)-3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;2-(5-chloro-1,3-benzothiazol-2-yl)-N,N-dimethylpropan-1-amine;3-(dimethylamino)-2-methylpropanoic acid;N,N-dimethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]propan-1-amine is sourced from PubChem (CID 165033295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).