3-benzyl-2-methyl-6-phenylmethoxy-1,3-benzothiazol-3-ium;2-bromoethanol;1-(bromomethyl)-4-ethenylbenzene;(4Z)-4-[[3-[(4-ethenylphenyl)methyl]-6-phenylmethoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[(E)-[3-(2-hydroxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;(4E)-4-[[3-[(4-ethenylphenyl)methyl]-6-phenylmethoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-hydroxy-2-[(E)-[3-(2-hydroxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]methyl]cyclobut-2-en-1-one;2-ethylthiophene;6-methoxy-2-methyl-1,3-benzothiazole;2-(6-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2-methyl-6-phenylmethoxy-1,3-benzothiazole;tetrabromide

C152H144Br6N8O15S10 — CID 161341321

About 3-benzyl-2-methyl-6-phenylmethoxy-1,3-benzothiazol-3-ium;2-bromoethanol;1-(bromomethyl)-4-ethenylbenzene;(4Z)-4-[[3-[(4-ethenylphenyl)methyl]-6-phenylmethoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[(E)-[3-(2-hydroxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;(4E)-4-[[3-[(4-ethenylphenyl)methyl]-6-phenylmethoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-hydroxy-2-[(E)-[3-(2-hydroxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]methyl]cyclobut-2-en-1-one;2-ethylthiophene;6-methoxy-2-methyl-1,3-benzothiazole;2-(6-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2-methyl-6-phenylmethoxy-1,3-benzothiazole;tetrabromide

3-benzyl-2-methyl-6-phenylmethoxy-1,3-benzothiazol-3-ium;2-bromoethanol;1-(bromomethyl)-4-ethenylbenzene;(4Z)-4-[[3-[(4-ethenylphenyl)methyl]-6-phenylmethoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[(E)-[3-(2-hydroxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;(4E)-4-[[3-[(4-ethenylphenyl)methyl]-6-phenylmethoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-hydroxy-2-[(E)-[3-(2-hydroxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]methyl]cyclobut-2-en-1-one;2-ethylthiophene;6-methoxy-2-methyl-1,3-benzothiazole;2-(6-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2-methyl-6-phenylmethoxy-1,3-benzothiazole;tetrabromide (PubChem CID 161341321) has the molecular formula C152H144Br6N8O15S10 and a molecular weight of 3122.96 g/mol. Its IUPAC name is 3-benzyl-2-methyl-6-phenylmethoxy-1,3-benzothiazol-3-ium;2-bromoethanol;1-(bromomethyl)-4-ethenylbenzene;(4Z)-4-[[3-[(4-ethenylphenyl)methyl]-6-phenylmethoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[(E)-[3-(2-hydroxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;(4E)-4-[[3-[(4-ethenylphenyl)methyl]-6-phenylmethoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-hydroxy-2-[(E)-[3-(2-hydroxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]methyl]cyclobut-2-en-1-one;2-ethylthiophene;6-methoxy-2-methyl-1,3-benzothiazole;2-(6-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2-methyl-6-phenylmethoxy-1,3-benzothiazole;tetrabromide.

Molecular Properties

• Compound Name: 3-benzyl-2-methyl-6-phenylmethoxy-1,3-benzothiazol-3-ium;2-bromoethanol;1-(bromomethyl)-4-ethenylbenzene;(4Z)-4-[[3-[(4-ethenylphenyl)methyl]-6-phenylmethoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[(E)-[3-(2-hydroxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;(4E)-4-[[3-[(4-ethenylphenyl)methyl]-6-phenylmethoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-hydroxy-2-[(E)-[3-(2-hydroxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]methyl]cyclobut-2-en-1-one;2-ethylthiophene;6-methoxy-2-methyl-1,3-benzothiazole;2-(6-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2-methyl-6-phenylmethoxy-1,3-benzothiazole;tetrabromide
• PubChem CID: 161341321
• Molecular Formula: C152H144Br6N8O15S10
• Molecular Weight: 3122.96 g/mol
• Exact Mass: 3114.31
• IUPAC Name: 3-benzyl-2-methyl-6-phenylmethoxy-1,3-benzothiazol-3-ium;2-bromoethanol;1-(bromomethyl)-4-ethenylbenzene;(4Z)-4-[[3-[(4-ethenylphenyl)methyl]-6-phenylmethoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[(E)-[3-(2-hydroxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;(4E)-4-[[3-[(4-ethenylphenyl)methyl]-6-phenylmethoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-hydroxy-2-[(E)-[3-(2-hydroxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]methyl]cyclobut-2-en-1-one;2-ethylthiophene;6-methoxy-2-methyl-1,3-benzothiazole;2-(6-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2-methyl-6-phenylmethoxy-1,3-benzothiazole;tetrabromide
• SMILES: C=Cc1ccc(CBr)cc1.C=Cc1ccc(C[n+]2c(/C=C3/C(=O)C(/C=C4/Sc5cc(OC)ccc5N4CCO)=C3O)sc3cc(OCc4ccccc4)ccc32)cc1.C=Cc1ccc(C[n+]2c(/C=C3/C(=O)C(/C=C4/Sc5cc(OC)ccc5N4CCO)=C3S)sc3cc(OCc4ccccc4)ccc32)cc1.CCc1cccs1.COc1ccc2c(c1)sc(C)[n+]2CCO.COc1ccc2nc(C)sc2c1.Cc1nc2ccc(OCc3ccccc3)cc2s1.Cc1sc2cc(OCc3ccccc3)ccc2[n+]1Cc1ccccc1.OCCBr.[Br-].[Br-].[Br-].[Br-]
• InChI: InChI=1S/C39H32N2O5S2.C39H32N2O4S3.C22H20NOS.C15H13NOS.C11H14NO2S.C9H9Br.C9H9NOS.C6H8S.C2H5BrO.4BrH/c1-3-25-9-11-26(12-10-25)23-41-33-16-14-29(46-24-27-7-5-4-6-8-27)20-35(33)48-37(41)22-31-38(43)30(39(31)44)21-36-40(17-18-42)32-15-13-28(45-2)19-34(32)47-36;1-3-25-9-11-26(12-10-25)23-41-33-16-14-29(45-24-27-7-5-4-6-8-27)20-35(33)48-37(41)22-31-38(43)30(39(31)46)21-36-40(17-18-42)32-15-13-28(44-2)19-34(32)47-36;1-17-23(15-18-8-4-2-5-9-18)21-13-12-20(14-22(21)25-17)24-16-19-10-6-3-7-11-19;1-11-16-14-8-7-13(9-15(14)18-11)17-10-12-5-3-2-4-6-12;1-8-12(5-6-13)10-4-3-9(14-2)7-11(10)15-8;1-2-8-3-5-9(7-10)6-4-8;1-6-10-8-4-3-7(11-2)5-9(8)12-6;1-2-6-4-3-5-7-6;3-1-2-4;;;;/h2*3-16,19-22,42H,1,17-18,23-24H2,2H3;2-14H,15-16H2,1H3;2-9H,10H2,1H3;3-4,7,13H,5-6H2,1-2H3;2-6H,1,7H2;3-5H,1-2H3;3-5H,2H2,1H3;4H,1-2H2;4*1H/q;;+1;;+1;;;;;;;;/p-2
• InChIKey: OBRLKIHNULIPJC-UHFFFAOYSA-L
• XLogP: 23.10
• TPSA: 256.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 38
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3122.96
LogP ≤ 5	23.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-methyl-6-phenylmethoxy-1,3-benzothiazol-3-ium;2-bromoethanol;1-(bromomethyl)-4-ethenylbenzene;(4Z)-4-[[3-[(4-ethenylphenyl)methyl]-6-phenylmethoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[(E)-[3-(2-hydroxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;(4E)-4-[[3-[(4-ethenylphenyl)methyl]-6-phenylmethoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-hydroxy-2-[(E)-[3-(2-hydroxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]methyl]cyclobut-2-en-1-one;2-ethylthiophene;6-methoxy-2-methyl-1,3-benzothiazole;2-(6-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2-methyl-6-phenylmethoxy-1,3-benzothiazole;tetrabromide?

The IUPAC name of 3-benzyl-2-methyl-6-phenylmethoxy-1,3-benzothiazol-3-ium;2-bromoethanol;1-(bromomethyl)-4-ethenylbenzene;(4Z)-4-[[3-[(4-ethenylphenyl)methyl]-6-phenylmethoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[(E)-[3-(2-hydroxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;(4E)-4-[[3-[(4-ethenylphenyl)methyl]-6-phenylmethoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-hydroxy-2-[(E)-[3-(2-hydroxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]methyl]cyclobut-2-en-1-one;2-ethylthiophene;6-methoxy-2-methyl-1,3-benzothiazole;2-(6-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2-methyl-6-phenylmethoxy-1,3-benzothiazole;tetrabromide (CID 161341321) is 3-benzyl-2-methyl-6-phenylmethoxy-1,3-benzothiazol-3-ium;2-bromoethanol;1-(bromomethyl)-4-ethenylbenzene;(4Z)-4-[[3-[(4-ethenylphenyl)methyl]-6-phenylmethoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[(E)-[3-(2-hydroxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;(4E)-4-[[3-[(4-ethenylphenyl)methyl]-6-phenylmethoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-hydroxy-2-[(E)-[3-(2-hydroxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]methyl]cyclobut-2-en-1-one;2-ethylthiophene;6-methoxy-2-methyl-1,3-benzothiazole;2-(6-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2-methyl-6-phenylmethoxy-1,3-benzothiazole;tetrabromide.

What is the SMILES notation for 3-benzyl-2-methyl-6-phenylmethoxy-1,3-benzothiazol-3-ium;2-bromoethanol;1-(bromomethyl)-4-ethenylbenzene;(4Z)-4-[[3-[(4-ethenylphenyl)methyl]-6-phenylmethoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[(E)-[3-(2-hydroxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;(4E)-4-[[3-[(4-ethenylphenyl)methyl]-6-phenylmethoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-hydroxy-2-[(E)-[3-(2-hydroxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]methyl]cyclobut-2-en-1-one;2-ethylthiophene;6-methoxy-2-methyl-1,3-benzothiazole;2-(6-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2-methyl-6-phenylmethoxy-1,3-benzothiazole;tetrabromide?

The canonical SMILES for 3-benzyl-2-methyl-6-phenylmethoxy-1,3-benzothiazol-3-ium;2-bromoethanol;1-(bromomethyl)-4-ethenylbenzene;(4Z)-4-[[3-[(4-ethenylphenyl)methyl]-6-phenylmethoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[(E)-[3-(2-hydroxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;(4E)-4-[[3-[(4-ethenylphenyl)methyl]-6-phenylmethoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-hydroxy-2-[(E)-[3-(2-hydroxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]methyl]cyclobut-2-en-1-one;2-ethylthiophene;6-methoxy-2-methyl-1,3-benzothiazole;2-(6-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2-methyl-6-phenylmethoxy-1,3-benzothiazole;tetrabromide is C=Cc1ccc(CBr)cc1.C=Cc1ccc(C[n+]2c(/C=C3/C(=O)C(/C=C4/Sc5cc(OC)ccc5N4CCO)=C3O)sc3cc(OCc4ccccc4)ccc32)cc1.C=Cc1ccc(C[n+]2c(/C=C3/C(=O)C(/C=C4/Sc5cc(OC)ccc5N4CCO)=C3S)sc3cc(OCc4ccccc4)ccc32)cc1.CCc1cccs1.COc1ccc2c(c1)sc(C)[n+]2CCO.COc1ccc2nc(C)sc2c1.Cc1nc2ccc(OCc3ccccc3)cc2s1.Cc1sc2cc(OCc3ccccc3)ccc2[n+]1Cc1ccccc1.OCCBr.[Br-].[Br-].[Br-].[Br-].

What is the InChIKey of 3-benzyl-2-methyl-6-phenylmethoxy-1,3-benzothiazol-3-ium;2-bromoethanol;1-(bromomethyl)-4-ethenylbenzene;(4Z)-4-[[3-[(4-ethenylphenyl)methyl]-6-phenylmethoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[(E)-[3-(2-hydroxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;(4E)-4-[[3-[(4-ethenylphenyl)methyl]-6-phenylmethoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-hydroxy-2-[(E)-[3-(2-hydroxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]methyl]cyclobut-2-en-1-one;2-ethylthiophene;6-methoxy-2-methyl-1,3-benzothiazole;2-(6-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2-methyl-6-phenylmethoxy-1,3-benzothiazole;tetrabromide?

The InChIKey is OBRLKIHNULIPJC-UHFFFAOYSA-L. The full InChI is InChI=1S/C39H32N2O5S2.C39H32N2O4S3.C22H20NOS.C15H13NOS.C11H14NO2S.C9H9Br.C9H9NOS.C6H8S.C2H5BrO.4BrH/c1-3-25-9-11-26(12-10-25)23-41-33-16-14-29(46-24-27-7-5-4-6-8-27)20-35(33)48-37(41)22-31-38(43)30(39(31)44)21-36-40(17-18-42)32-15-13-28(45-2)19-34(32)47-36;1-3-25-9-11-26(12-10-25)23-41-33-16-14-29(45-24-27-7-5-4-6-8-27)20-35(33)48-37(41)22-31-38(43)30(39(31)46)21-36-40(17-18-42)32-15-13-28(44-2)19-34(32)47-36;1-17-23(15-18-8-4-2-5-9-18)21-13-12-20(14-22(21)25-17)24-16-19-10-6-3-7-11-19;1-11-16-14-8-7-13(9-15(14)18-11)17-10-12-5-3-2-4-6-12;1-8-12(5-6-13)10-4-3-9(14-2)7-11(10)15-8;1-2-8-3-5-9(7-10)6-4-8;1-6-10-8-4-3-7(11-2)5-9(8)12-6;1-2-6-4-3-5-7-6;3-1-2-4;;;;/h2*3-16,19-22,42H,1,17-18,23-24H2,2H3;2-14H,15-16H2,1H3;2-9H,10H2,1H3;3-4,7,13H,5-6H2,1-2H3;2-6H,1,7H2;3-5H,1-2H3;3-5H,2H2,1H3;4H,1-2H2;4*1H/q;;+1;;+1;;;;;;;;/p-2.

What are the key properties of 3-benzyl-2-methyl-6-phenylmethoxy-1,3-benzothiazol-3-ium;2-bromoethanol;1-(bromomethyl)-4-ethenylbenzene;(4Z)-4-[[3-[(4-ethenylphenyl)methyl]-6-phenylmethoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[(E)-[3-(2-hydroxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;(4E)-4-[[3-[(4-ethenylphenyl)methyl]-6-phenylmethoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-hydroxy-2-[(E)-[3-(2-hydroxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]methyl]cyclobut-2-en-1-one;2-ethylthiophene;6-methoxy-2-methyl-1,3-benzothiazole;2-(6-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2-methyl-6-phenylmethoxy-1,3-benzothiazole;tetrabromide?

3-benzyl-2-methyl-6-phenylmethoxy-1,3-benzothiazol-3-ium;2-bromoethanol;1-(bromomethyl)-4-ethenylbenzene;(4Z)-4-[[3-[(4-ethenylphenyl)methyl]-6-phenylmethoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[(E)-[3-(2-hydroxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;(4E)-4-[[3-[(4-ethenylphenyl)methyl]-6-phenylmethoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-hydroxy-2-[(E)-[3-(2-hydroxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]methyl]cyclobut-2-en-1-one;2-ethylthiophene;6-methoxy-2-methyl-1,3-benzothiazole;2-(6-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2-methyl-6-phenylmethoxy-1,3-benzothiazole;tetrabromide has a molecular weight of 3122.96 g/mol, XLogP of 23.10, 38 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-2-methyl-6-phenylmethoxy-1,3-benzothiazol-3-ium;2-bromoethanol;1-(bromomethyl)-4-ethenylbenzene;(4Z)-4-[[3-[(4-ethenylphenyl)methyl]-6-phenylmethoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[(E)-[3-(2-hydroxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;(4E)-4-[[3-[(4-ethenylphenyl)methyl]-6-phenylmethoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-hydroxy-2-[(E)-[3-(2-hydroxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]methyl]cyclobut-2-en-1-one;2-ethylthiophene;6-methoxy-2-methyl-1,3-benzothiazole;2-(6-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2-methyl-6-phenylmethoxy-1,3-benzothiazole;tetrabromide is sourced from PubChem (CID 161341321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).