2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-3-methyl-5-phenyl-1,3-benzoxazole;(E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-1-phenyl-2-(triphenyl-λ5-phosphanylidene)but-3-en-1-one;3-ethyl-N-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1,3-benzothiazol-2-imine;(2Z)-3-ethyl-2-[(E)-3-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;bromide;diiodide;perchlorate

C104H98BrCl2I2N8O6PS6 — CID 158049179

About 2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-3-methyl-5-phenyl-1,3-benzoxazole;(E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-1-phenyl-2-(triphenyl-λ5-phosphanylidene)but-3-en-1-one;3-ethyl-N-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1,3-benzothiazol-2-imine;(2Z)-3-ethyl-2-[(E)-3-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;bromide;diiodide;perchlorate

2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-3-methyl-5-phenyl-1,3-benzoxazole;(E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-1-phenyl-2-(triphenyl-λ5-phosphanylidene)but-3-en-1-one;3-ethyl-N-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1,3-benzothiazol-2-imine;(2Z)-3-ethyl-2-[(E)-3-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;bromide;diiodide;perchlorate (PubChem CID 158049179) has the molecular formula C104H98BrCl2I2N8O6PS6 and a molecular weight of 2183.97 g/mol. Its IUPAC name is 2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-3-methyl-5-phenyl-1,3-benzoxazole;(E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-1-phenyl-2-(triphenyl-λ5-phosphanylidene)but-3-en-1-one;3-ethyl-N-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1,3-benzothiazol-2-imine;(2Z)-3-ethyl-2-[(E)-3-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;bromide;diiodide;perchlorate.

Molecular Properties

• Compound Name: 2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-3-methyl-5-phenyl-1,3-benzoxazole;(E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-1-phenyl-2-(triphenyl-λ5-phosphanylidene)but-3-en-1-one;3-ethyl-N-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1,3-benzothiazol-2-imine;(2Z)-3-ethyl-2-[(E)-3-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;bromide;diiodide;perchlorate
• PubChem CID: 158049179
• Molecular Formula: C104H98BrCl2I2N8O6PS6
• Molecular Weight: 2183.97 g/mol
• Exact Mass: 2180.23
• IUPAC Name: 2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-3-methyl-5-phenyl-1,3-benzoxazole;(E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-1-phenyl-2-(triphenyl-λ5-phosphanylidene)but-3-en-1-one;3-ethyl-N-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1,3-benzothiazol-2-imine;(2Z)-3-ethyl-2-[(E)-3-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;bromide;diiodide;perchlorate
• SMILES: CCC(=Cc1sc2ccc(Cl)cc2[n+]1C)C=C1Oc2ccc(-c3ccccc3)cc2N1C.CCN1/C(=C/C=C/c2sc3c([n+]2C)CCCC3)Sc2ccccc21.CC[n+]1c(/C=C/C(C(=O)c2ccccc2)=P(c2ccccc2)(c2ccccc2)c2ccccc2)sc2ccccc21.CCn1/c(=N/C=Cc2sc3ccccc3[n+]2CC)sc2ccccc21.[Br-].[I-].[I-].[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/C37H31NOPS.C27H24ClN2OS.C20H20N3S2.C20H23N2S2.BrH.ClHO4.2HI/c1-2-38-33-25-15-16-26-35(33)41-36(38)28-27-34(37(39)29-17-7-3-8-18-29)40(30-19-9-4-10-20-30,31-21-11-5-12-22-31)32-23-13-6-14-24-32;1-4-18(15-27-30(3)23-17-21(28)11-13-25(23)32-27)14-26-29(2)22-16-20(10-12-24(22)31-26)19-8-6-5-7-9-19;1-3-22-15-9-5-7-11-17(15)24-19(22)13-14-21-20-23(4-2)16-10-6-8-12-18(16)25-20;1-3-22-16-10-5-7-12-18(16)24-20(22)14-8-13-19-21(2)15-9-4-6-11-17(15)23-19;;2-1(3,4)5;;/h3-28H,2H2,1H3;5-17H,4H2,1-3H3;5-14H,3-4H2,1-2H3;5,7-8,10,12-14H,3-4,6,9,11H2,1-2H3;1H;(H,2,3,4,5);2*1H/q4*+1;;;;/p-4/b28-27+
• InChIKey: NROXRLFCRRIYPR-JFAOQZPBSA-J
• XLogP: 10.49
• TPSA: 157.83 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2183.97
LogP ≤ 5	10.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-3-methyl-5-phenyl-1,3-benzoxazole;(E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-1-phenyl-2-(triphenyl-λ5-phosphanylidene)but-3-en-1-one;3-ethyl-N-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1,3-benzothiazol-2-imine;(2Z)-3-ethyl-2-[(E)-3-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;bromide;diiodide;perchlorate?

The IUPAC name of 2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-3-methyl-5-phenyl-1,3-benzoxazole;(E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-1-phenyl-2-(triphenyl-λ5-phosphanylidene)but-3-en-1-one;3-ethyl-N-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1,3-benzothiazol-2-imine;(2Z)-3-ethyl-2-[(E)-3-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;bromide;diiodide;perchlorate (CID 158049179) is 2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-3-methyl-5-phenyl-1,3-benzoxazole;(E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-1-phenyl-2-(triphenyl-λ5-phosphanylidene)but-3-en-1-one;3-ethyl-N-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1,3-benzothiazol-2-imine;(2Z)-3-ethyl-2-[(E)-3-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;bromide;diiodide;perchlorate.

What is the SMILES notation for 2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-3-methyl-5-phenyl-1,3-benzoxazole;(E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-1-phenyl-2-(triphenyl-λ5-phosphanylidene)but-3-en-1-one;3-ethyl-N-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1,3-benzothiazol-2-imine;(2Z)-3-ethyl-2-[(E)-3-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;bromide;diiodide;perchlorate?

The canonical SMILES for 2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-3-methyl-5-phenyl-1,3-benzoxazole;(E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-1-phenyl-2-(triphenyl-λ5-phosphanylidene)but-3-en-1-one;3-ethyl-N-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1,3-benzothiazol-2-imine;(2Z)-3-ethyl-2-[(E)-3-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;bromide;diiodide;perchlorate is CCC(=Cc1sc2ccc(Cl)cc2[n+]1C)C=C1Oc2ccc(-c3ccccc3)cc2N1C.CCN1/C(=C/C=C/c2sc3c([n+]2C)CCCC3)Sc2ccccc21.CC[n+]1c(/C=C/C(C(=O)c2ccccc2)=P(c2ccccc2)(c2ccccc2)c2ccccc2)sc2ccccc21.CCn1/c(=N/C=Cc2sc3ccccc3[n+]2CC)sc2ccccc21.[Br-].[I-].[I-].[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of 2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-3-methyl-5-phenyl-1,3-benzoxazole;(E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-1-phenyl-2-(triphenyl-λ5-phosphanylidene)but-3-en-1-one;3-ethyl-N-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1,3-benzothiazol-2-imine;(2Z)-3-ethyl-2-[(E)-3-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;bromide;diiodide;perchlorate?

The InChIKey is NROXRLFCRRIYPR-JFAOQZPBSA-J. The full InChI is InChI=1S/C37H31NOPS.C27H24ClN2OS.C20H20N3S2.C20H23N2S2.BrH.ClHO4.2HI/c1-2-38-33-25-15-16-26-35(33)41-36(38)28-27-34(37(39)29-17-7-3-8-18-29)40(30-19-9-4-10-20-30,31-21-11-5-12-22-31)32-23-13-6-14-24-32;1-4-18(15-27-30(3)23-17-21(28)11-13-25(23)32-27)14-26-29(2)22-16-20(10-12-24(22)31-26)19-8-6-5-7-9-19;1-3-22-15-9-5-7-11-17(15)24-19(22)13-14-21-20-23(4-2)16-10-6-8-12-18(16)25-20;1-3-22-16-10-5-7-12-18(16)24-20(22)14-8-13-19-21(2)15-9-4-6-11-17(15)23-19;;2-1(3,4)5;;/h3-28H,2H2,1H3;5-17H,4H2,1-3H3;5-14H,3-4H2,1-2H3;5,7-8,10,12-14H,3-4,6,9,11H2,1-2H3;1H;(H,2,3,4,5);2*1H/q4*+1;;;;/p-4/b28-27+;;;;;;;.

What are the key properties of 2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-3-methyl-5-phenyl-1,3-benzoxazole;(E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-1-phenyl-2-(triphenyl-λ5-phosphanylidene)but-3-en-1-one;3-ethyl-N-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1,3-benzothiazol-2-imine;(2Z)-3-ethyl-2-[(E)-3-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;bromide;diiodide;perchlorate?

2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-3-methyl-5-phenyl-1,3-benzoxazole;(E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-1-phenyl-2-(triphenyl-λ5-phosphanylidene)but-3-en-1-one;3-ethyl-N-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1,3-benzothiazol-2-imine;(2Z)-3-ethyl-2-[(E)-3-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;bromide;diiodide;perchlorate has a molecular weight of 2183.97 g/mol, XLogP of 10.49, 19 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-3-methyl-5-phenyl-1,3-benzoxazole;(E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-1-phenyl-2-(triphenyl-λ5-phosphanylidene)but-3-en-1-one;3-ethyl-N-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1,3-benzothiazol-2-imine;(2Z)-3-ethyl-2-[(E)-3-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;bromide;diiodide;perchlorate is sourced from PubChem (CID 158049179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).