but-2-enedioate;bis(3-ethyl-2-[(5-fluoro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one)

C52H44F2N6O6S6 — CID 173465278

About but-2-enedioate;bis(3-ethyl-2-[(5-fluoro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one)

but-2-enedioate;bis(3-ethyl-2-[(5-fluoro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one) (PubChem CID 173465278) has the molecular formula C52H44F2N6O6S6 and a molecular weight of 1079.36 g/mol. Its IUPAC name is but-2-enedioate;bis(3-ethyl-2-[(5-fluoro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one).

Molecular Properties

• Compound Name: but-2-enedioate;bis(3-ethyl-2-[(5-fluoro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one)
• PubChem CID: 173465278
• Molecular Formula: C52H44F2N6O6S6
• Molecular Weight: 1079.36 g/mol
• Exact Mass: 1078.16
• IUPAC Name: but-2-enedioate;bis(3-ethyl-2-[(5-fluoro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one)
• SMILES: CCn1c(=Cc2sc3ccc(F)cc3[n+]2C)sc(=CC=C2Sc3ccccc3N2C)c1=O.CCn1c(=Cc2sc3ccc(F)cc3[n+]2C)sc(=CC=C2Sc3ccccc3N2C)c1=O.O=C([O-])C=CC(=O)[O-]
• InChI: InChI=1S/2C24H21FN3OS3.C4H4O4/c2*1-4-28-23(14-22-27(3)17-13-15(25)9-10-19(17)31-22)32-20(24(28)29)11-12-21-26(2)16-7-5-6-8-18(16)30-21;5-3(6)1-2-4(7)8/h2*5-14H,4H2,1-3H3;1-2H,(H,5,6)(H,7,8)/q2*+1;/p-2
• InChIKey: AGXOGUGTDOWZEW-UHFFFAOYSA-L
• XLogP: 4.64
• TPSA: 138.50 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1079.36
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of but-2-enedioate;bis(3-ethyl-2-[(5-fluoro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one)?

The IUPAC name of but-2-enedioate;bis(3-ethyl-2-[(5-fluoro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one) (CID 173465278) is but-2-enedioate;bis(3-ethyl-2-[(5-fluoro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one).

What is the SMILES notation for but-2-enedioate;bis(3-ethyl-2-[(5-fluoro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one)?

The canonical SMILES for but-2-enedioate;bis(3-ethyl-2-[(5-fluoro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one) is CCn1c(=Cc2sc3ccc(F)cc3[n+]2C)sc(=CC=C2Sc3ccccc3N2C)c1=O.CCn1c(=Cc2sc3ccc(F)cc3[n+]2C)sc(=CC=C2Sc3ccccc3N2C)c1=O.O=C([O-])C=CC(=O)[O-].

What is the InChIKey of but-2-enedioate;bis(3-ethyl-2-[(5-fluoro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one)?

The InChIKey is AGXOGUGTDOWZEW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H21FN3OS3.C4H4O4/c2*1-4-28-23(14-22-27(3)17-13-15(25)9-10-19(17)31-22)32-20(24(28)29)11-12-21-26(2)16-7-5-6-8-18(16)30-21;5-3(6)1-2-4(7)8/h2*5-14H,4H2,1-3H3;1-2H,(H,5,6)(H,7,8)/q2*+1;/p-2.

What are the key properties of but-2-enedioate;bis(3-ethyl-2-[(5-fluoro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one)?

but-2-enedioate;bis(3-ethyl-2-[(5-fluoro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one) has a molecular weight of 1079.36 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-enedioate;bis(3-ethyl-2-[(5-fluoro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one) is sourced from PubChem (CID 173465278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).