2-[[3-benzyl-5-[2-[2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]cyclopropyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-[3-methyl-5-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one

C50H40F4N6O3S6+2 — CID 123746123

About 2-[[3-benzyl-5-[2-[2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]cyclopropyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-[3-methyl-5-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one

2-[[3-benzyl-5-[2-[2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]cyclopropyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-[3-methyl-5-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one (PubChem CID 123746123) has the molecular formula C50H40F4N6O3S6+2 and a molecular weight of 1041.30 g/mol. Its IUPAC name is 2-[[3-benzyl-5-[2-[2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]cyclopropyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-[3-methyl-5-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-[[3-benzyl-5-[2-[2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]cyclopropyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-[3-methyl-5-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one
• PubChem CID: 123746123
• Molecular Formula: C50H40F4N6O3S6+2
• Molecular Weight: 1041.30 g/mol
• Exact Mass: 1040.14
• IUPAC Name: 2-[[3-benzyl-5-[2-[2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]cyclopropyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-[3-methyl-5-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one
• SMILES: CCn1c(=Cc2sc(C3CC3n3c(=Cc4scc[n+]4Cc4ccccc4)sc(=C4Sc5cc(F)ccc5N4C)c3=O)c[n+]2Cc2ccccc2)sc(=C2Sc3ccc(OC(F)(F)F)cc3N2C)c1=O
• InChI: InChI=1S/C50H40F4N6O3S6/c1-4-59-42(68-44(46(59)61)48-56(3)36-22-32(63-50(52,53)54)16-18-37(36)66-48)25-41-58(27-30-13-9-6-10-14-30)28-39(65-41)33-23-35(33)60-43(24-40-57(19-20-64-40)26-29-11-7-5-8-12-29)69-45(47(60)62)49-55(2)34-17-15-31(51)21-38(34)67-49/h5-22,24-25,28,33,35H,4,23,26-27H2,1-3H3/q+2
• InChIKey: AJACKMKUDAPYBR-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 67.47 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.30
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-benzyl-5-[2-[2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]cyclopropyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-[3-methyl-5-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 2-[[3-benzyl-5-[2-[2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]cyclopropyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-[3-methyl-5-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one (CID 123746123) is 2-[[3-benzyl-5-[2-[2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]cyclopropyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-[3-methyl-5-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for 2-[[3-benzyl-5-[2-[2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]cyclopropyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-[3-methyl-5-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for 2-[[3-benzyl-5-[2-[2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]cyclopropyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-[3-methyl-5-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one is CCn1c(=Cc2sc(C3CC3n3c(=Cc4scc[n+]4Cc4ccccc4)sc(=C4Sc5cc(F)ccc5N4C)c3=O)c[n+]2Cc2ccccc2)sc(=C2Sc3ccc(OC(F)(F)F)cc3N2C)c1=O.

What is the InChIKey of 2-[[3-benzyl-5-[2-[2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]cyclopropyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-[3-methyl-5-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one?

The InChIKey is AJACKMKUDAPYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H40F4N6O3S6/c1-4-59-42(68-44(46(59)61)48-56(3)36-22-32(63-50(52,53)54)16-18-37(36)66-48)25-41-58(27-30-13-9-6-10-14-30)28-39(65-41)33-23-35(33)60-43(24-40-57(19-20-64-40)26-29-11-7-5-8-12-29)69-45(47(60)62)49-55(2)34-17-15-31(51)21-38(34)67-49/h5-22,24-25,28,33,35H,4,23,26-27H2,1-3H3/q+2.

What are the key properties of 2-[[3-benzyl-5-[2-[2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]cyclopropyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-[3-methyl-5-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one?

2-[[3-benzyl-5-[2-[2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]cyclopropyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-[3-methyl-5-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one has a molecular weight of 1041.30 g/mol, XLogP of 7.99, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-benzyl-5-[2-[2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]cyclopropyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-[3-methyl-5-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 123746123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).