4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-amine;tert-butyl N-(4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-yl)carbamate;tert-butyl N-[6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-(3-chlorophenyl)-5-fluoro-6-methyl-1,3-benzothiazol-2-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3-chlorophenyl)boronic acid;dihydroxy-(4-tributylstannylphenyl)azanium;3-fluoro-4-methylaniline;5-fluoro-6-methyl-1,3-benzothiazol-2-amine

C108H128BBr3Cl3F6N12O15S5Sn+ — CID 158437213

IUPAC4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-amine;tert-butyl N-(4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-yl)carbamate;tert-butyl N-[6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-(3-chlorophenyl)-5-fluoro-6-methyl-1,3-benzothiazol-2-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3-chlorophenyl)boronic acid;dihydroxy-(4-tributylstannylphenyl)azanium;3-fluoro-4-methylaniline;5-fluoro-6-methyl-1,3-benzothiazol-2-amine
SMILESCC(C)(C)OC(=O)Nc1nc2c(-c3cccc(Cl)c3)c(F)c(CBr)cc2s1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCCC[Sn](CCCC)(CCCC)c1ccc([NH+](O)O)cc1.Cc1cc2sc(N)nc2c(Br)c1F.Cc1cc2sc(N)nc2cc1F.Cc1cc2sc(NC(=O)OC(C)(C)C)nc2c(-c2cccc(Cl)c2)c1F.Cc1cc2sc(NC(=O)OC(C)(C)C)nc2c(Br)c1F.Cc1ccc(N)cc1F.OB(O)c1cccc(Cl)c1
InChIInChI=1S/C19H17BrClFN2O2S.C19H18ClFN2O2S.C13H14BrFN2O2S.C10H18O5.C8H6BrFN2S.C8H7FN2S.C7H8FN.C6H6BClO2.C6H6NO2.3C4H9.Sn/c1-19(2,3)26-18(25)24-17-23-16-13(27-17)8-11(9-20)15(22)14(16)10-5-4-6-12(21)7-10;1-10-8-13-16(14(15(10)21)11-6-5-7-12(20)9-11)22-17(26-13)23-18(24)25-19(2,3)4;1-6-5-7-10(8(14)9(6)15)16-11(20-7)17-12(18)19-13(2,3)4;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-3-2-4-7(5(9)6(3)10)12-8(11)13-4;1-4-2-7-6(3-5(4)9)11-8(10)12-7;1-5-2-3-6(9)4-7(5)8;8-6-3-1-2-5(4-6)7(9)10;8-7(9)6-4-2-1-3-5-6;3*1-3-4-2;/h4-8H,9H2,1-3H3,(H,23,24,25);5-9H,1-4H3,(H,22,23,24);5H,1-4H3,(H,16,17,18);1-6H3;2H,1H3,(H2,11,12);2-3H,1H3,(H2,10,11);2-4H,9H2,1H3;1-4,9-10H;2-5,8-9H;3*1,3-4H2,2H3;/p+1
InChIKeyHCJLFYSAPILVKK-UHFFFAOYSA-O
MW2584.20 g/mol
LogP32.32
Rot. Bonds18

About 4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-amine;tert-butyl N-(4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-yl)carbamate;tert-butyl N-[6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-(3-chlorophenyl)-5-fluoro-6-methyl-1,3-benzothiazol-2-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3-chlorophenyl)boronic acid;dihydroxy-(4-tributylstannylphenyl)azanium;3-fluoro-4-methylaniline;5-fluoro-6-methyl-1,3-benzothiazol-2-amine

4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-amine;tert-butyl N-(4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-yl)carbamate;tert-butyl N-[6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-(3-chlorophenyl)-5-fluoro-6-methyl-1,3-benzothiazol-2-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3-chlorophenyl)boronic acid;dihydroxy-(4-tributylstannylphenyl)azanium;3-fluoro-4-methylaniline;5-fluoro-6-methyl-1,3-benzothiazol-2-amine (PubChem CID 158437213) has the molecular formula C108H128BBr3Cl3F6N12O15S5Sn+ and a molecular weight of 2584.20 g/mol. Its IUPAC name is 4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-amine;tert-butyl N-(4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-yl)carbamate;tert-butyl N-[6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-(3-chlorophenyl)-5-fluoro-6-methyl-1,3-benzothiazol-2-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3-chlorophenyl)boronic acid;dihydroxy-(4-tributylstannylphenyl)azanium;3-fluoro-4-methylaniline;5-fluoro-6-methyl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-amine;tert-butyl N-(4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-yl)carbamate;tert-butyl N-[6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-(3-chlorophenyl)-5-fluoro-6-methyl-1,3-benzothiazol-2-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3-chlorophenyl)boronic acid;dihydroxy-(4-tributylstannylphenyl)azanium;3-fluoro-4-methylaniline;5-fluoro-6-methyl-1,3-benzothiazol-2-amine
PubChem CID158437213
Molecular FormulaC108H128BBr3Cl3F6N12O15S5Sn+
Molecular Weight2584.20 g/mol
Exact Mass2579.39
IUPAC Name4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-amine;tert-butyl N-(4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-yl)carbamate;tert-butyl N-[6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-(3-chlorophenyl)-5-fluoro-6-methyl-1,3-benzothiazol-2-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3-chlorophenyl)boronic acid;dihydroxy-(4-tributylstannylphenyl)azanium;3-fluoro-4-methylaniline;5-fluoro-6-methyl-1,3-benzothiazol-2-amine
SMILESCC(C)(C)OC(=O)Nc1nc2c(-c3cccc(Cl)c3)c(F)c(CBr)cc2s1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCCC[Sn](CCCC)(CCCC)c1ccc([NH+](O)O)cc1.Cc1cc2sc(N)nc2c(Br)c1F.Cc1cc2sc(N)nc2cc1F.Cc1cc2sc(NC(=O)OC(C)(C)C)nc2c(-c2cccc(Cl)c2)c1F.Cc1cc2sc(NC(=O)OC(C)(C)C)nc2c(Br)c1F.Cc1ccc(N)cc1F.OB(O)c1cccc(Cl)c1
InChIInChI=1S/C19H17BrClFN2O2S.C19H18ClFN2O2S.C13H14BrFN2O2S.C10H18O5.C8H6BrFN2S.C8H7FN2S.C7H8FN.C6H6BClO2.C6H6NO2.3C4H9.Sn/c1-19(2,3)26-18(25)24-17-23-16-13(27-17)8-11(9-20)15(22)14(16)10-5-4-6-12(21)7-10;1-10-8-13-16(14(15(10)21)11-6-5-7-12(20)9-11)22-17(26-13)23-18(24)25-19(2,3)4;1-6-5-7-10(8(14)9(6)15)16-11(20-7)17-12(18)19-13(2,3)4;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-3-2-4-7(5(9)6(3)10)12-8(11)13-4;1-4-2-7-6(3-5(4)9)11-8(10)12-7;1-5-2-3-6(9)4-7(5)8;8-6-3-1-2-5(4-6)7(9)10;8-7(9)6-4-2-1-3-5-6;3*1-3-4-2;/h4-8H,9H2,1-3H3,(H,23,24,25);5-9H,1-4H3,(H,22,23,24);5H,1-4H3,(H,16,17,18);1-6H3;2H,1H3,(H2,11,12);2-3H,1H3,(H2,10,11);2-4H,9H2,1H3;1-4,9-10H;2-5,8-9H;3*1,3-4H2,2H3;/p+1
InChIKeyHCJLFYSAPILVKK-UHFFFAOYSA-O
XLogP32.32
TPSA404.69 Ų
H-Bond Donors11
H-Bond Acceptors28
Rotatable Bonds18
Heavy Atoms154
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002584.20
LogP ≤ 532.32
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-amine;tert-butyl N-(4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-yl)carbamate;tert-butyl N-[6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-(3-chlorophenyl)-5-fluoro-6-methyl-1,3-benzothiazol-2-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3-chlorophenyl)boronic acid;dihydroxy-(4-tributylstannylphenyl)azanium;3-fluoro-4-methylaniline;5-fluoro-6-methyl-1,3-benzothiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-amine;tert-butyl N-(4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-yl)carbamate;tert-butyl N-[6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-(3-chlorophenyl)-5-fluoro-6-methyl-1,3-benzothiazol-2-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3-chlorophenyl)boronic acid;dihydroxy-(4-tributylstannylphenyl)azanium;3-fluoro-4-methylaniline;5-fluoro-6-methyl-1,3-benzothiazol-2-amine?
The IUPAC name of 4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-amine;tert-butyl N-(4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-yl)carbamate;tert-butyl N-[6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-(3-chlorophenyl)-5-fluoro-6-methyl-1,3-benzothiazol-2-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3-chlorophenyl)boronic acid;dihydroxy-(4-tributylstannylphenyl)azanium;3-fluoro-4-methylaniline;5-fluoro-6-methyl-1,3-benzothiazol-2-amine (CID 158437213) is 4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-amine;tert-butyl N-(4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-yl)carbamate;tert-butyl N-[6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-(3-chlorophenyl)-5-fluoro-6-methyl-1,3-benzothiazol-2-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3-chlorophenyl)boronic acid;dihydroxy-(4-tributylstannylphenyl)azanium;3-fluoro-4-methylaniline;5-fluoro-6-methyl-1,3-benzothiazol-2-amine.
What is the SMILES notation for 4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-amine;tert-butyl N-(4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-yl)carbamate;tert-butyl N-[6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-(3-chlorophenyl)-5-fluoro-6-methyl-1,3-benzothiazol-2-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3-chlorophenyl)boronic acid;dihydroxy-(4-tributylstannylphenyl)azanium;3-fluoro-4-methylaniline;5-fluoro-6-methyl-1,3-benzothiazol-2-amine?
The canonical SMILES for 4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-amine;tert-butyl N-(4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-yl)carbamate;tert-butyl N-[6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-(3-chlorophenyl)-5-fluoro-6-methyl-1,3-benzothiazol-2-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3-chlorophenyl)boronic acid;dihydroxy-(4-tributylstannylphenyl)azanium;3-fluoro-4-methylaniline;5-fluoro-6-methyl-1,3-benzothiazol-2-amine is CC(C)(C)OC(=O)Nc1nc2c(-c3cccc(Cl)c3)c(F)c(CBr)cc2s1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCCC[Sn](CCCC)(CCCC)c1ccc([NH+](O)O)cc1.Cc1cc2sc(N)nc2c(Br)c1F.Cc1cc2sc(N)nc2cc1F.Cc1cc2sc(NC(=O)OC(C)(C)C)nc2c(-c2cccc(Cl)c2)c1F.Cc1cc2sc(NC(=O)OC(C)(C)C)nc2c(Br)c1F.Cc1ccc(N)cc1F.OB(O)c1cccc(Cl)c1.
What is the InChIKey of 4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-amine;tert-butyl N-(4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-yl)carbamate;tert-butyl N-[6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-(3-chlorophenyl)-5-fluoro-6-methyl-1,3-benzothiazol-2-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3-chlorophenyl)boronic acid;dihydroxy-(4-tributylstannylphenyl)azanium;3-fluoro-4-methylaniline;5-fluoro-6-methyl-1,3-benzothiazol-2-amine?
The InChIKey is HCJLFYSAPILVKK-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H17BrClFN2O2S.C19H18ClFN2O2S.C13H14BrFN2O2S.C10H18O5.C8H6BrFN2S.C8H7FN2S.C7H8FN.C6H6BClO2.C6H6NO2.3C4H9.Sn/c1-19(2,3)26-18(25)24-17-23-16-13(27-17)8-11(9-20)15(22)14(16)10-5-4-6-12(21)7-10;1-10-8-13-16(14(15(10)21)11-6-5-7-12(20)9-11)22-17(26-13)23-18(24)25-19(2,3)4;1-6-5-7-10(8(14)9(6)15)16-11(20-7)17-12(18)19-13(2,3)4;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-3-2-4-7(5(9)6(3)10)12-8(11)13-4;1-4-2-7-6(3-5(4)9)11-8(10)12-7;1-5-2-3-6(9)4-7(5)8;8-6-3-1-2-5(4-6)7(9)10;8-7(9)6-4-2-1-3-5-6;3*1-3-4-2;/h4-8H,9H2,1-3H3,(H,23,24,25);5-9H,1-4H3,(H,22,23,24);5H,1-4H3,(H,16,17,18);1-6H3;2H,1H3,(H2,11,12);2-3H,1H3,(H2,10,11);2-4H,9H2,1H3;1-4,9-10H;2-5,8-9H;3*1,3-4H2,2H3;/p+1.
What are the key properties of 4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-amine;tert-butyl N-(4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-yl)carbamate;tert-butyl N-[6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-(3-chlorophenyl)-5-fluoro-6-methyl-1,3-benzothiazol-2-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3-chlorophenyl)boronic acid;dihydroxy-(4-tributylstannylphenyl)azanium;3-fluoro-4-methylaniline;5-fluoro-6-methyl-1,3-benzothiazol-2-amine?
4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-amine;tert-butyl N-(4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-yl)carbamate;tert-butyl N-[6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-(3-chlorophenyl)-5-fluoro-6-methyl-1,3-benzothiazol-2-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3-chlorophenyl)boronic acid;dihydroxy-(4-tributylstannylphenyl)azanium;3-fluoro-4-methylaniline;5-fluoro-6-methyl-1,3-benzothiazol-2-amine has a molecular weight of 2584.20 g/mol, XLogP of 32.32, 18 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-amine;tert-butyl N-(4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-yl)carbamate;tert-butyl N-[6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-(3-chlorophenyl)-5-fluoro-6-methyl-1,3-benzothiazol-2-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3-chlorophenyl)boronic acid;dihydroxy-(4-tributylstannylphenyl)azanium;3-fluoro-4-methylaniline;5-fluoro-6-methyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 158437213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).