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-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-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;iodomethane

C99H97BBr2Cl5F5IN13O4S5Sn — CID 157365039

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-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-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;iodomethane

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-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-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;iodomethane (PubChem CID 157365039) has the molecular formula C99H97BBr2Cl5F5IN13O4S5Sn and a molecular weight of 2381.78 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-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-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;iodomethane.

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-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-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;iodomethane
• PubChem CID: 157365039
• Molecular Formula: C99H97BBr2Cl5F5IN13O4S5Sn
• Molecular Weight: 2381.78 g/mol
• Exact Mass: 2377.13
• 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-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-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;iodomethane
• SMILES: CCCC[Sn](CCCC)(CCCC)c1ccc(NC(=O)NCC)nc1.CCNC(=O)Nc1ccc(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)cn1.CI.Cc1cc2sc(N)nc2c(-c2cccc(Cl)c2)c1F.Cc1cc2sc(N)nc2c(Br)c1F.Cc1cc2scnc2c(-c2cccc(Cl)c2)c1F.Fc1c(CBr)cc2scnc2c1-c1cccc(Cl)c1.OB(O)c1cccc(Cl)c1
• InChI: InChI=1S/C22H18ClFN4OS.C14H8BrClFNS.C14H10ClFN2S.C14H9ClFNS.C8H6BrFN2S.C8H10N3O.C6H6BClO2.3C4H9.CH3I.Sn/c1-2-25-22(29)28-18-7-6-13(11-26-18)8-15-10-17-21(27-12-30-17)19(20(15)24)14-4-3-5-16(23)9-14;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;1-2;/h3-7,9-12H,2,8H2,1H3,(H2,25,26,28,29);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;1H3
• InChIKey: BJBSBPWYQVOCDX-UHFFFAOYSA-N
• XLogP: 30.68
• TPSA: 264.99 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2381.78
LogP ≤ 5	30.68
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_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 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-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-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;iodomethane?

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-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-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;iodomethane (CID 157365039) 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-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-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;iodomethane.

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-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-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;iodomethane?

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-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-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;iodomethane is CCCC[Sn](CCCC)(CCCC)c1ccc(NC(=O)NCC)nc1.CCNC(=O)Nc1ccc(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)cn1.CI.Cc1cc2sc(N)nc2c(-c2cccc(Cl)c2)c1F.Cc1cc2sc(N)nc2c(Br)c1F.Cc1cc2scnc2c(-c2cccc(Cl)c2)c1F.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-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-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;iodomethane?

The InChIKey is BJBSBPWYQVOCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4OS.C14H8BrClFNS.C14H10ClFN2S.C14H9ClFNS.C8H6BrFN2S.C8H10N3O.C6H6BClO2.3C4H9.CH3I.Sn/c1-2-25-22(29)28-18-7-6-13(11-26-18)8-15-10-17-21(27-12-30-17)19(20(15)24)14-4-3-5-16(23)9-14;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;1-2;/h3-7,9-12H,2,8H2,1H3,(H2,25,26,28,29);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;1H3;.

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-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-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;iodomethane?

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-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-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;iodomethane has a molecular weight of 2381.78 g/mol, XLogP of 30.68, 22 rotatable bonds, 8 hydrogen bond donors, and 18 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-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-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;iodomethane is sourced from PubChem (CID 157365039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).