(2Z,5E)-5-[[9-(4-methoxyphenyl)carbazol-3-yl]methylidene]-3-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-methyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[(9-methylcarbazol-3-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-methyl-5-[(9-methylcarbazol-3-yl)methylidene]-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;tribromide

C₉₀H₇₆Br₃N₉O₅S₄ — CID 158855118

About (2Z,5E)-5-[[9-(4-methoxyphenyl)carbazol-3-yl]methylidene]-3-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-methyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[(9-methylcarbazol-3-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-methyl-5-[(9-methylcarbazol-3-yl)methylidene]-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;tribromide

(2Z,5E)-5-[[9-(4-methoxyphenyl)carbazol-3-yl]methylidene]-3-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-methyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[(9-methylcarbazol-3-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-methyl-5-[(9-methylcarbazol-3-yl)methylidene]-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;tribromide (PubChem CID 158855118) has the molecular formula C₉₀H₇₆Br₃N₉O₅S₄ and a molecular weight of 1731.64 g/mol. Its IUPAC name is (2Z,5E)-5-[[9-(4-methoxyphenyl)carbazol-3-yl]methylidene]-3-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-methyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[(9-methylcarbazol-3-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-methyl-5-[(9-methylcarbazol-3-yl)methylidene]-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;tribromide.

Molecular Properties

• Compound Name: (2Z,5E)-5-[[9-(4-methoxyphenyl)carbazol-3-yl]methylidene]-3-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-methyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[(9-methylcarbazol-3-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-methyl-5-[(9-methylcarbazol-3-yl)methylidene]-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;tribromide
• PubChem CID: 158855118
• Molecular Formula: C₉₀H₇₆Br₃N₉O₅S₄
• Molecular Weight: 1731.64 g/mol
• Exact Mass: 1727.24
• IUPAC Name: (2Z,5E)-5-[[9-(4-methoxyphenyl)carbazol-3-yl]methylidene]-3-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-methyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[(9-methylcarbazol-3-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-methyl-5-[(9-methylcarbazol-3-yl)methylidene]-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;tribromide
• SMILES: COc1ccc(-n2c3ccccc3c3cc(/C=c4/s/c(=C\c5sc6ccccc6[n+]5C)n(C)c4=O)ccc32)cc1.Cn1c(=O)/c(=C\c2ccc3c(c2)c2ccccc2n3C)s/c1=C\C1=[N+](C)c2ccccc2C1(C)C.Cn1c(=O)/c(=C\c2ccc3c(c2)c2ccccc2n3C)s/c1=C\c1oc2ccccc2[n+]1C.[Br-].[Br-].[Br-]
• InChI: InChI=1S/C33H26N3O2S2.C30H28N3OS.C27H22N3O2S.3BrH/c1-34-28-10-6-7-11-29(28)39-31(34)20-32-35(2)33(37)30(40-32)19-21-12-17-27-25(18-21)24-8-4-5-9-26(24)36(27)22-13-15-23(38-3)16-14-22;1-30(2)22-11-7-9-13-25(22)32(4)27(30)18-28-33(5)29(34)26(35-28)17-19-14-15-24-21(16-19)20-10-6-8-12-23(20)31(24)3;1-28-20-9-5-4-8-18(20)19-14-17(12-13-21(19)28)15-24-27(31)30(3)26(33-24)16-25-29(2)22-10-6-7-11-23(22)32-25;;;/h4-20H,1-3H3;6-18H,1-5H3;4-16H,1-3H3;3*1H/q3*+1;;;/p-3/b30-19+;26-17+;24-15+
• InChIKey: PZERFYIGVMJYBF-DZCBJQFDSA-K
• XLogP: 3.99
• TPSA: 113.93 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1731.64
LogP ≤ 5	3.99
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 (2Z,5E)-5-[[9-(4-methoxyphenyl)carbazol-3-yl]methylidene]-3-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-methyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[(9-methylcarbazol-3-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-methyl-5-[(9-methylcarbazol-3-yl)methylidene]-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;tribromide?

The IUPAC name of (2Z,5E)-5-[[9-(4-methoxyphenyl)carbazol-3-yl]methylidene]-3-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-methyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[(9-methylcarbazol-3-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-methyl-5-[(9-methylcarbazol-3-yl)methylidene]-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;tribromide (CID 158855118) is (2Z,5E)-5-[[9-(4-methoxyphenyl)carbazol-3-yl]methylidene]-3-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-methyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[(9-methylcarbazol-3-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-methyl-5-[(9-methylcarbazol-3-yl)methylidene]-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;tribromide.

What is the SMILES notation for (2Z,5E)-5-[[9-(4-methoxyphenyl)carbazol-3-yl]methylidene]-3-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-methyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[(9-methylcarbazol-3-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-methyl-5-[(9-methylcarbazol-3-yl)methylidene]-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;tribromide?

The canonical SMILES for (2Z,5E)-5-[[9-(4-methoxyphenyl)carbazol-3-yl]methylidene]-3-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-methyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[(9-methylcarbazol-3-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-methyl-5-[(9-methylcarbazol-3-yl)methylidene]-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;tribromide is COc1ccc(-n2c3ccccc3c3cc(/C=c4/s/c(=C\c5sc6ccccc6[n+]5C)n(C)c4=O)ccc32)cc1.Cn1c(=O)/c(=C\c2ccc3c(c2)c2ccccc2n3C)s/c1=C\C1=[N+](C)c2ccccc2C1(C)C.Cn1c(=O)/c(=C\c2ccc3c(c2)c2ccccc2n3C)s/c1=C\c1oc2ccccc2[n+]1C.[Br-].[Br-].[Br-].

What is the InChIKey of (2Z,5E)-5-[[9-(4-methoxyphenyl)carbazol-3-yl]methylidene]-3-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-methyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[(9-methylcarbazol-3-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-methyl-5-[(9-methylcarbazol-3-yl)methylidene]-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;tribromide?

The InChIKey is PZERFYIGVMJYBF-DZCBJQFDSA-K. The full InChI is InChI=1S/C33H26N3O2S2.C30H28N3OS.C27H22N3O2S.3BrH/c1-34-28-10-6-7-11-29(28)39-31(34)20-32-35(2)33(37)30(40-32)19-21-12-17-27-25(18-21)24-8-4-5-9-26(24)36(27)22-13-15-23(38-3)16-14-22;1-30(2)22-11-7-9-13-25(22)32(4)27(30)18-28-33(5)29(34)26(35-28)17-19-14-15-24-21(16-19)20-10-6-8-12-23(20)31(24)3;1-28-20-9-5-4-8-18(20)19-14-17(12-13-21(19)28)15-24-27(31)30(3)26(33-24)16-25-29(2)22-10-6-7-11-23(22)32-25;;;/h4-20H,1-3H3;6-18H,1-5H3;4-16H,1-3H3;3*1H/q3*+1;;;/p-3/b30-19+;26-17+;24-15+;;;.

What are the key properties of (2Z,5E)-5-[[9-(4-methoxyphenyl)carbazol-3-yl]methylidene]-3-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-methyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[(9-methylcarbazol-3-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-methyl-5-[(9-methylcarbazol-3-yl)methylidene]-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;tribromide?

(2Z,5E)-5-[[9-(4-methoxyphenyl)carbazol-3-yl]methylidene]-3-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-methyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[(9-methylcarbazol-3-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-methyl-5-[(9-methylcarbazol-3-yl)methylidene]-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;tribromide has a molecular weight of 1731.64 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5E)-5-[[9-(4-methoxyphenyl)carbazol-3-yl]methylidene]-3-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-methyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[(9-methylcarbazol-3-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-methyl-5-[(9-methylcarbazol-3-yl)methylidene]-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;tribromide is sourced from PubChem (CID 158855118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158855118 — identifiers, structure, computed properties (public domain)

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