4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-amine;6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;(3-chlorophenyl)boronic acid;1-[4-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]-3-ethylurea;4-(3-chlorophenyl)-5-fluoro-6-methyl-1,3-benzothiazol-2-amine;4-(3-chlorophenyl)-5-fluoro-6-methyl-1,3-benzothiazole;1-ethyl-3-(5-tributylstannyl-2-pyridinyl)urea;hydrochloride

C99H96BBr2Cl6F5N12O4S5Sn — CID 159339559

About 4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-amine;6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;(3-chlorophenyl)boronic acid;1-[4-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]-3-ethylurea;4-(3-chlorophenyl)-5-fluoro-6-methyl-1,3-benzothiazol-2-amine;4-(3-chlorophenyl)-5-fluoro-6-methyl-1,3-benzothiazole;1-ethyl-3-(5-tributylstannyl-2-pyridinyl)urea;hydrochloride

4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-amine;6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;(3-chlorophenyl)boronic acid;1-[4-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]-3-ethylurea;4-(3-chlorophenyl)-5-fluoro-6-methyl-1,3-benzothiazol-2-amine;4-(3-chlorophenyl)-5-fluoro-6-methyl-1,3-benzothiazole;1-ethyl-3-(5-tributylstannyl-2-pyridinyl)urea;hydrochloride (PubChem CID 159339559) has the molecular formula C99H96BBr2Cl6F5N12O4S5Sn and a molecular weight of 2275.31 g/mol. Its IUPAC name is 4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-amine;6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;(3-chlorophenyl)boronic acid;1-[4-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]-3-ethylurea;4-(3-chlorophenyl)-5-fluoro-6-methyl-1,3-benzothiazol-2-amine;4-(3-chlorophenyl)-5-fluoro-6-methyl-1,3-benzothiazole;1-ethyl-3-(5-tributylstannyl-2-pyridinyl)urea;hydrochloride.

Molecular Properties

• Compound Name: 4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-amine;6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;(3-chlorophenyl)boronic acid;1-[4-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]-3-ethylurea;4-(3-chlorophenyl)-5-fluoro-6-methyl-1,3-benzothiazol-2-amine;4-(3-chlorophenyl)-5-fluoro-6-methyl-1,3-benzothiazole;1-ethyl-3-(5-tributylstannyl-2-pyridinyl)urea;hydrochloride
• PubChem CID: 159339559
• Molecular Formula: C99H96BBr2Cl6F5N12O4S5Sn
• Molecular Weight: 2275.31 g/mol
• Exact Mass: 2270.18
• IUPAC Name: 4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-amine;6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;(3-chlorophenyl)boronic acid;1-[4-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]-3-ethylurea;4-(3-chlorophenyl)-5-fluoro-6-methyl-1,3-benzothiazol-2-amine;4-(3-chlorophenyl)-5-fluoro-6-methyl-1,3-benzothiazole;1-ethyl-3-(5-tributylstannyl-2-pyridinyl)urea;hydrochloride
• SMILES: CCCC[Sn](CCCC)(CCCC)c1ccc(NC(=O)NCC)nc1.CCNC(=O)Nc1ccc(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)cc1.Cc1cc2sc(N)nc2c(-c2cccc(Cl)c2)c1F.Cc1cc2sc(N)nc2c(Br)c1F.Cc1cc2scnc2c(-c2cccc(Cl)c2)c1F.Cl.Fc1c(CBr)cc2scnc2c1-c1cccc(Cl)c1.OB(O)c1cccc(Cl)c1
• InChI: InChI=1S/C23H19ClFN3OS.C14H8BrClFNS.C14H10ClFN2S.C14H9ClFNS.C8H6BrFN2S.C8H10N3O.C6H6BClO2.3C4H9.ClH.Sn/c1-2-26-23(29)28-18-8-6-14(7-9-18)10-16-12-19-22(27-13-30-19)20(21(16)25)15-4-3-5-17(24)11-15;15-6-9-5-11-14(18-7-19-11)12(13(9)17)8-2-1-3-10(16)4-8;1-7-5-10-13(18-14(17)19-10)11(12(7)16)8-3-2-4-9(15)6-8;1-8-5-11-14(17-7-18-11)12(13(8)16)9-3-2-4-10(15)6-9;1-3-2-4-7(5(9)6(3)10)12-8(11)13-4;1-2-9-8(12)11-7-5-3-4-6-10-7;8-6-3-1-2-5(4-6)7(9)10;3*1-3-4-2;;/h3-9,11-13H,2,10H2,1H3,(H2,26,28,29);1-5,7H,6H2;2-6H,1H3,(H2,17,18);2-7H,1H3;2H,1H3,(H2,11,12);3,5-6H,2H2,1H3,(H2,9,10,11,12);1-4,9-10H;3*1,3-4H2,2H3;1H
• InChIKey: XJVJUDWEHQKXED-UHFFFAOYSA-N
• XLogP: 30.66
• TPSA: 252.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2275.31
LogP ≤ 5	30.66
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-amine;6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;(3-chlorophenyl)boronic acid;1-[4-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]-3-ethylurea;4-(3-chlorophenyl)-5-fluoro-6-methyl-1,3-benzothiazol-2-amine;4-(3-chlorophenyl)-5-fluoro-6-methyl-1,3-benzothiazole;1-ethyl-3-(5-tributylstannyl-2-pyridinyl)urea;hydrochloride?

The IUPAC name of 4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-amine;6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;(3-chlorophenyl)boronic acid;1-[4-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]-3-ethylurea;4-(3-chlorophenyl)-5-fluoro-6-methyl-1,3-benzothiazol-2-amine;4-(3-chlorophenyl)-5-fluoro-6-methyl-1,3-benzothiazole;1-ethyl-3-(5-tributylstannyl-2-pyridinyl)urea;hydrochloride (CID 159339559) is 4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-amine;6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;(3-chlorophenyl)boronic acid;1-[4-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]-3-ethylurea;4-(3-chlorophenyl)-5-fluoro-6-methyl-1,3-benzothiazol-2-amine;4-(3-chlorophenyl)-5-fluoro-6-methyl-1,3-benzothiazole;1-ethyl-3-(5-tributylstannyl-2-pyridinyl)urea;hydrochloride.

What is the SMILES notation for 4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-amine;6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;(3-chlorophenyl)boronic acid;1-[4-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]-3-ethylurea;4-(3-chlorophenyl)-5-fluoro-6-methyl-1,3-benzothiazol-2-amine;4-(3-chlorophenyl)-5-fluoro-6-methyl-1,3-benzothiazole;1-ethyl-3-(5-tributylstannyl-2-pyridinyl)urea;hydrochloride?

The canonical SMILES for 4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-amine;6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;(3-chlorophenyl)boronic acid;1-[4-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]-3-ethylurea;4-(3-chlorophenyl)-5-fluoro-6-methyl-1,3-benzothiazol-2-amine;4-(3-chlorophenyl)-5-fluoro-6-methyl-1,3-benzothiazole;1-ethyl-3-(5-tributylstannyl-2-pyridinyl)urea;hydrochloride is CCCC[Sn](CCCC)(CCCC)c1ccc(NC(=O)NCC)nc1.CCNC(=O)Nc1ccc(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)cc1.Cc1cc2sc(N)nc2c(-c2cccc(Cl)c2)c1F.Cc1cc2sc(N)nc2c(Br)c1F.Cc1cc2scnc2c(-c2cccc(Cl)c2)c1F.Cl.Fc1c(CBr)cc2scnc2c1-c1cccc(Cl)c1.OB(O)c1cccc(Cl)c1.

What is the InChIKey of 4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-amine;6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;(3-chlorophenyl)boronic acid;1-[4-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]-3-ethylurea;4-(3-chlorophenyl)-5-fluoro-6-methyl-1,3-benzothiazol-2-amine;4-(3-chlorophenyl)-5-fluoro-6-methyl-1,3-benzothiazole;1-ethyl-3-(5-tributylstannyl-2-pyridinyl)urea;hydrochloride?

The InChIKey is XJVJUDWEHQKXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN3OS.C14H8BrClFNS.C14H10ClFN2S.C14H9ClFNS.C8H6BrFN2S.C8H10N3O.C6H6BClO2.3C4H9.ClH.Sn/c1-2-26-23(29)28-18-8-6-14(7-9-18)10-16-12-19-22(27-13-30-19)20(21(16)25)15-4-3-5-17(24)11-15;15-6-9-5-11-14(18-7-19-11)12(13(9)17)8-2-1-3-10(16)4-8;1-7-5-10-13(18-14(17)19-10)11(12(7)16)8-3-2-4-9(15)6-8;1-8-5-11-14(17-7-18-11)12(13(8)16)9-3-2-4-10(15)6-9;1-3-2-4-7(5(9)6(3)10)12-8(11)13-4;1-2-9-8(12)11-7-5-3-4-6-10-7;8-6-3-1-2-5(4-6)7(9)10;3*1-3-4-2;;/h3-9,11-13H,2,10H2,1H3,(H2,26,28,29);1-5,7H,6H2;2-6H,1H3,(H2,17,18);2-7H,1H3;2H,1H3,(H2,11,12);3,5-6H,2H2,1H3,(H2,9,10,11,12);1-4,9-10H;3*1,3-4H2,2H3;1H;.

What are the key properties of 4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-amine;6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;(3-chlorophenyl)boronic acid;1-[4-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]-3-ethylurea;4-(3-chlorophenyl)-5-fluoro-6-methyl-1,3-benzothiazol-2-amine;4-(3-chlorophenyl)-5-fluoro-6-methyl-1,3-benzothiazole;1-ethyl-3-(5-tributylstannyl-2-pyridinyl)urea;hydrochloride?

4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-amine;6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;(3-chlorophenyl)boronic acid;1-[4-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]-3-ethylurea;4-(3-chlorophenyl)-5-fluoro-6-methyl-1,3-benzothiazol-2-amine;4-(3-chlorophenyl)-5-fluoro-6-methyl-1,3-benzothiazole;1-ethyl-3-(5-tributylstannyl-2-pyridinyl)urea;hydrochloride has a molecular weight of 2275.31 g/mol, XLogP of 30.66, 22 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-amine;6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;(3-chlorophenyl)boronic acid;1-[4-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]-3-ethylurea;4-(3-chlorophenyl)-5-fluoro-6-methyl-1,3-benzothiazol-2-amine;4-(3-chlorophenyl)-5-fluoro-6-methyl-1,3-benzothiazole;1-ethyl-3-(5-tributylstannyl-2-pyridinyl)urea;hydrochloride is sourced from PubChem (CID 159339559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).