3-tert-butyl-8-methyl-2H-1,3-benzothiazin-3-ium;3,8-diphenyl-2H-1,3-benzothiazin-3-ium;3-(4-methoxyphenyl)-8-phenyl-2H-1,3-benzothiazin-3-ium;tris(8-methyl-3-(2-methylphenyl)-2H-1,3-benzothiazin-3-ium);8-methyl-3-phenyl-2H-1,3-benzothiazin-3-ium;8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzothiazin-3-ium;3-phenyl-2H-1,3-benzothiazin-3-ium;3-phenyl-8-pyridin-3-yl-2H-1,3-benzothiazin-3-ium;3-phenyl-8-pyridin-4-yl-2H-1,3-benzothiazin-3-ium;3,4,8-triphenyl-2H-1,3-benzothiazin-3-ium

C211H189F3N14OS12+12 — CID 157302836

About 3-tert-butyl-8-methyl-2H-1,3-benzothiazin-3-ium;3,8-diphenyl-2H-1,3-benzothiazin-3-ium;3-(4-methoxyphenyl)-8-phenyl-2H-1,3-benzothiazin-3-ium;tris(8-methyl-3-(2-methylphenyl)-2H-1,3-benzothiazin-3-ium);8-methyl-3-phenyl-2H-1,3-benzothiazin-3-ium;8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzothiazin-3-ium;3-phenyl-2H-1,3-benzothiazin-3-ium;3-phenyl-8-pyridin-3-yl-2H-1,3-benzothiazin-3-ium;3-phenyl-8-pyridin-4-yl-2H-1,3-benzothiazin-3-ium;3,4,8-triphenyl-2H-1,3-benzothiazin-3-ium

3-tert-butyl-8-methyl-2H-1,3-benzothiazin-3-ium;3,8-diphenyl-2H-1,3-benzothiazin-3-ium;3-(4-methoxyphenyl)-8-phenyl-2H-1,3-benzothiazin-3-ium;tris(8-methyl-3-(2-methylphenyl)-2H-1,3-benzothiazin-3-ium);8-methyl-3-phenyl-2H-1,3-benzothiazin-3-ium;8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzothiazin-3-ium;3-phenyl-2H-1,3-benzothiazin-3-ium;3-phenyl-8-pyridin-3-yl-2H-1,3-benzothiazin-3-ium;3-phenyl-8-pyridin-4-yl-2H-1,3-benzothiazin-3-ium;3,4,8-triphenyl-2H-1,3-benzothiazin-3-ium (PubChem CID 157302836) has the molecular formula C211H189F3N14OS12+12 and a molecular weight of 3378.73 g/mol. Its IUPAC name is 3-tert-butyl-8-methyl-2H-1,3-benzothiazin-3-ium;3,8-diphenyl-2H-1,3-benzothiazin-3-ium;3-(4-methoxyphenyl)-8-phenyl-2H-1,3-benzothiazin-3-ium;tris(8-methyl-3-(2-methylphenyl)-2H-1,3-benzothiazin-3-ium);8-methyl-3-phenyl-2H-1,3-benzothiazin-3-ium;8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzothiazin-3-ium;3-phenyl-2H-1,3-benzothiazin-3-ium;3-phenyl-8-pyridin-3-yl-2H-1,3-benzothiazin-3-ium;3-phenyl-8-pyridin-4-yl-2H-1,3-benzothiazin-3-ium;3,4,8-triphenyl-2H-1,3-benzothiazin-3-ium.

Molecular Properties

• Compound Name: 3-tert-butyl-8-methyl-2H-1,3-benzothiazin-3-ium;3,8-diphenyl-2H-1,3-benzothiazin-3-ium;3-(4-methoxyphenyl)-8-phenyl-2H-1,3-benzothiazin-3-ium;tris(8-methyl-3-(2-methylphenyl)-2H-1,3-benzothiazin-3-ium);8-methyl-3-phenyl-2H-1,3-benzothiazin-3-ium;8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzothiazin-3-ium;3-phenyl-2H-1,3-benzothiazin-3-ium;3-phenyl-8-pyridin-3-yl-2H-1,3-benzothiazin-3-ium;3-phenyl-8-pyridin-4-yl-2H-1,3-benzothiazin-3-ium;3,4,8-triphenyl-2H-1,3-benzothiazin-3-ium
• PubChem CID: 157302836
• Molecular Formula: C211H189F3N14OS12+12
• Molecular Weight: 3378.73 g/mol
• Exact Mass: 3375.17
• IUPAC Name: 3-tert-butyl-8-methyl-2H-1,3-benzothiazin-3-ium;3,8-diphenyl-2H-1,3-benzothiazin-3-ium;3-(4-methoxyphenyl)-8-phenyl-2H-1,3-benzothiazin-3-ium;tris(8-methyl-3-(2-methylphenyl)-2H-1,3-benzothiazin-3-ium);8-methyl-3-phenyl-2H-1,3-benzothiazin-3-ium;8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzothiazin-3-ium;3-phenyl-2H-1,3-benzothiazin-3-ium;3-phenyl-8-pyridin-3-yl-2H-1,3-benzothiazin-3-ium;3-phenyl-8-pyridin-4-yl-2H-1,3-benzothiazin-3-ium;3,4,8-triphenyl-2H-1,3-benzothiazin-3-ium
• SMILES: C1=[N+](c2ccccc2)CSc2c1cccc2-c1ccccc1.C1=[N+](c2ccccc2)CSc2c1cccc2-c1cccnc1.C1=[N+](c2ccccc2)CSc2c1cccc2-c1ccncc1.C1=[N+](c2ccccc2)CSc2ccccc21.COc1ccc([N+]2=Cc3cccc(-c4ccccc4)c3SC2)cc1.Cc1cccc2c1SC[N+](C(C)(C)C)=C2.Cc1cccc2c1SC[N+](c1ccc(C(F)(F)F)cc1)=C2.Cc1cccc2c1SC[N+](c1ccccc1)=C2.Cc1ccccc1[N+]1=Cc2cccc(C)c2SC1.Cc1ccccc1[N+]1=Cc2cccc(C)c2SC1.Cc1ccccc1[N+]1=Cc2cccc(C)c2SC1.c1ccc(C2=[N+](c3ccccc3)CSc3c2cccc3-c2ccccc2)cc1
• InChI: InChI=1S/C26H20NS.C21H18NOS.C20H16NS.2C19H15N2S.C16H13F3NS.3C16H16NS.C15H14NS.C14H12NS.C13H18NS/c1-4-11-20(12-5-1)23-17-10-18-24-25(21-13-6-2-7-14-21)27(19-28-26(23)24)22-15-8-3-9-16-22;1-23-19-12-10-18(11-13-19)22-14-17-8-5-9-20(21(17)24-15-22)16-6-3-2-4-7-16;1-3-8-16(9-4-1)19-13-7-10-17-14-21(15-22-20(17)19)18-11-5-2-6-12-18;1-2-8-17(9-3-1)21-13-16-6-4-10-18(19(16)22-14-21)15-7-5-11-20-12-15;1-2-6-17(7-3-1)21-13-16-5-4-8-18(19(16)22-14-21)15-9-11-20-12-10-15;1-11-3-2-4-12-9-20(10-21-15(11)12)14-7-5-13(6-8-14)16(17,18)19;3*1-12-6-3-4-9-15(12)17-10-14-8-5-7-13(2)16(14)18-11-17;1-12-6-5-7-13-10-16(11-17-15(12)13)14-8-3-2-4-9-14;1-2-7-13(8-3-1)15-10-12-6-4-5-9-14(12)16-11-15;1-10-6-5-7-11-8-14(13(2,3)4)9-15-12(10)11/h1-18H,19H2;2-14H,15H2,1H3;1-14H,15H2;2*1-13H,14H2;2-9H,10H2,1H3;3*3-10H,11H2,1-2H3;2-10H,11H2,1H3;1-10H,11H2;5-8H,9H2,1-4H3/q12*+1
• InChIKey: NHOIZQQDOOUILH-UHFFFAOYSA-N
• XLogP: 53.97
• TPSA: 71.13 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 241
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3378.73
LogP ≤ 5	53.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-8-methyl-2H-1,3-benzothiazin-3-ium;3,8-diphenyl-2H-1,3-benzothiazin-3-ium;3-(4-methoxyphenyl)-8-phenyl-2H-1,3-benzothiazin-3-ium;tris(8-methyl-3-(2-methylphenyl)-2H-1,3-benzothiazin-3-ium);8-methyl-3-phenyl-2H-1,3-benzothiazin-3-ium;8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzothiazin-3-ium;3-phenyl-2H-1,3-benzothiazin-3-ium;3-phenyl-8-pyridin-3-yl-2H-1,3-benzothiazin-3-ium;3-phenyl-8-pyridin-4-yl-2H-1,3-benzothiazin-3-ium;3,4,8-triphenyl-2H-1,3-benzothiazin-3-ium?

The IUPAC name of 3-tert-butyl-8-methyl-2H-1,3-benzothiazin-3-ium;3,8-diphenyl-2H-1,3-benzothiazin-3-ium;3-(4-methoxyphenyl)-8-phenyl-2H-1,3-benzothiazin-3-ium;tris(8-methyl-3-(2-methylphenyl)-2H-1,3-benzothiazin-3-ium);8-methyl-3-phenyl-2H-1,3-benzothiazin-3-ium;8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzothiazin-3-ium;3-phenyl-2H-1,3-benzothiazin-3-ium;3-phenyl-8-pyridin-3-yl-2H-1,3-benzothiazin-3-ium;3-phenyl-8-pyridin-4-yl-2H-1,3-benzothiazin-3-ium;3,4,8-triphenyl-2H-1,3-benzothiazin-3-ium (CID 157302836) is 3-tert-butyl-8-methyl-2H-1,3-benzothiazin-3-ium;3,8-diphenyl-2H-1,3-benzothiazin-3-ium;3-(4-methoxyphenyl)-8-phenyl-2H-1,3-benzothiazin-3-ium;tris(8-methyl-3-(2-methylphenyl)-2H-1,3-benzothiazin-3-ium);8-methyl-3-phenyl-2H-1,3-benzothiazin-3-ium;8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzothiazin-3-ium;3-phenyl-2H-1,3-benzothiazin-3-ium;3-phenyl-8-pyridin-3-yl-2H-1,3-benzothiazin-3-ium;3-phenyl-8-pyridin-4-yl-2H-1,3-benzothiazin-3-ium;3,4,8-triphenyl-2H-1,3-benzothiazin-3-ium.

What is the SMILES notation for 3-tert-butyl-8-methyl-2H-1,3-benzothiazin-3-ium;3,8-diphenyl-2H-1,3-benzothiazin-3-ium;3-(4-methoxyphenyl)-8-phenyl-2H-1,3-benzothiazin-3-ium;tris(8-methyl-3-(2-methylphenyl)-2H-1,3-benzothiazin-3-ium);8-methyl-3-phenyl-2H-1,3-benzothiazin-3-ium;8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzothiazin-3-ium;3-phenyl-2H-1,3-benzothiazin-3-ium;3-phenyl-8-pyridin-3-yl-2H-1,3-benzothiazin-3-ium;3-phenyl-8-pyridin-4-yl-2H-1,3-benzothiazin-3-ium;3,4,8-triphenyl-2H-1,3-benzothiazin-3-ium?

The canonical SMILES for 3-tert-butyl-8-methyl-2H-1,3-benzothiazin-3-ium;3,8-diphenyl-2H-1,3-benzothiazin-3-ium;3-(4-methoxyphenyl)-8-phenyl-2H-1,3-benzothiazin-3-ium;tris(8-methyl-3-(2-methylphenyl)-2H-1,3-benzothiazin-3-ium);8-methyl-3-phenyl-2H-1,3-benzothiazin-3-ium;8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzothiazin-3-ium;3-phenyl-2H-1,3-benzothiazin-3-ium;3-phenyl-8-pyridin-3-yl-2H-1,3-benzothiazin-3-ium;3-phenyl-8-pyridin-4-yl-2H-1,3-benzothiazin-3-ium;3,4,8-triphenyl-2H-1,3-benzothiazin-3-ium is C1=[N+](c2ccccc2)CSc2c1cccc2-c1ccccc1.C1=[N+](c2ccccc2)CSc2c1cccc2-c1cccnc1.C1=[N+](c2ccccc2)CSc2c1cccc2-c1ccncc1.C1=[N+](c2ccccc2)CSc2ccccc21.COc1ccc([N+]2=Cc3cccc(-c4ccccc4)c3SC2)cc1.Cc1cccc2c1SC[N+](C(C)(C)C)=C2.Cc1cccc2c1SC[N+](c1ccc(C(F)(F)F)cc1)=C2.Cc1cccc2c1SC[N+](c1ccccc1)=C2.Cc1ccccc1[N+]1=Cc2cccc(C)c2SC1.Cc1ccccc1[N+]1=Cc2cccc(C)c2SC1.Cc1ccccc1[N+]1=Cc2cccc(C)c2SC1.c1ccc(C2=[N+](c3ccccc3)CSc3c2cccc3-c2ccccc2)cc1.

What is the InChIKey of 3-tert-butyl-8-methyl-2H-1,3-benzothiazin-3-ium;3,8-diphenyl-2H-1,3-benzothiazin-3-ium;3-(4-methoxyphenyl)-8-phenyl-2H-1,3-benzothiazin-3-ium;tris(8-methyl-3-(2-methylphenyl)-2H-1,3-benzothiazin-3-ium);8-methyl-3-phenyl-2H-1,3-benzothiazin-3-ium;8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzothiazin-3-ium;3-phenyl-2H-1,3-benzothiazin-3-ium;3-phenyl-8-pyridin-3-yl-2H-1,3-benzothiazin-3-ium;3-phenyl-8-pyridin-4-yl-2H-1,3-benzothiazin-3-ium;3,4,8-triphenyl-2H-1,3-benzothiazin-3-ium?

The InChIKey is NHOIZQQDOOUILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20NS.C21H18NOS.C20H16NS.2C19H15N2S.C16H13F3NS.3C16H16NS.C15H14NS.C14H12NS.C13H18NS/c1-4-11-20(12-5-1)23-17-10-18-24-25(21-13-6-2-7-14-21)27(19-28-26(23)24)22-15-8-3-9-16-22;1-23-19-12-10-18(11-13-19)22-14-17-8-5-9-20(21(17)24-15-22)16-6-3-2-4-7-16;1-3-8-16(9-4-1)19-13-7-10-17-14-21(15-22-20(17)19)18-11-5-2-6-12-18;1-2-8-17(9-3-1)21-13-16-6-4-10-18(19(16)22-14-21)15-7-5-11-20-12-15;1-2-6-17(7-3-1)21-13-16-5-4-8-18(19(16)22-14-21)15-9-11-20-12-10-15;1-11-3-2-4-12-9-20(10-21-15(11)12)14-7-5-13(6-8-14)16(17,18)19;3*1-12-6-3-4-9-15(12)17-10-14-8-5-7-13(2)16(14)18-11-17;1-12-6-5-7-13-10-16(11-17-15(12)13)14-8-3-2-4-9-14;1-2-7-13(8-3-1)15-10-12-6-4-5-9-14(12)16-11-15;1-10-6-5-7-11-8-14(13(2,3)4)9-15-12(10)11/h1-18H,19H2;2-14H,15H2,1H3;1-14H,15H2;2*1-13H,14H2;2-9H,10H2,1H3;3*3-10H,11H2,1-2H3;2-10H,11H2,1H3;1-10H,11H2;5-8H,9H2,1-4H3/q12*+1.

What are the key properties of 3-tert-butyl-8-methyl-2H-1,3-benzothiazin-3-ium;3,8-diphenyl-2H-1,3-benzothiazin-3-ium;3-(4-methoxyphenyl)-8-phenyl-2H-1,3-benzothiazin-3-ium;tris(8-methyl-3-(2-methylphenyl)-2H-1,3-benzothiazin-3-ium);8-methyl-3-phenyl-2H-1,3-benzothiazin-3-ium;8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzothiazin-3-ium;3-phenyl-2H-1,3-benzothiazin-3-ium;3-phenyl-8-pyridin-3-yl-2H-1,3-benzothiazin-3-ium;3-phenyl-8-pyridin-4-yl-2H-1,3-benzothiazin-3-ium;3,4,8-triphenyl-2H-1,3-benzothiazin-3-ium?

3-tert-butyl-8-methyl-2H-1,3-benzothiazin-3-ium;3,8-diphenyl-2H-1,3-benzothiazin-3-ium;3-(4-methoxyphenyl)-8-phenyl-2H-1,3-benzothiazin-3-ium;tris(8-methyl-3-(2-methylphenyl)-2H-1,3-benzothiazin-3-ium);8-methyl-3-phenyl-2H-1,3-benzothiazin-3-ium;8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzothiazin-3-ium;3-phenyl-2H-1,3-benzothiazin-3-ium;3-phenyl-8-pyridin-3-yl-2H-1,3-benzothiazin-3-ium;3-phenyl-8-pyridin-4-yl-2H-1,3-benzothiazin-3-ium;3,4,8-triphenyl-2H-1,3-benzothiazin-3-ium has a molecular weight of 3378.73 g/mol, XLogP of 53.97, 18 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-8-methyl-2H-1,3-benzothiazin-3-ium;3,8-diphenyl-2H-1,3-benzothiazin-3-ium;3-(4-methoxyphenyl)-8-phenyl-2H-1,3-benzothiazin-3-ium;tris(8-methyl-3-(2-methylphenyl)-2H-1,3-benzothiazin-3-ium);8-methyl-3-phenyl-2H-1,3-benzothiazin-3-ium;8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzothiazin-3-ium;3-phenyl-2H-1,3-benzothiazin-3-ium;3-phenyl-8-pyridin-3-yl-2H-1,3-benzothiazin-3-ium;3-phenyl-8-pyridin-4-yl-2H-1,3-benzothiazin-3-ium;3,4,8-triphenyl-2H-1,3-benzothiazin-3-ium is sourced from PubChem (CID 157302836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).