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

C75H59ClF4N9O4S9+3 — CID 123335167

About 2-[[3-benzyl-5-[2-[2-[[3-benzyl-4-[2-[2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]cyclopropyl]-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-4-[2-[2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]cyclopropyl]-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 123335167) has the molecular formula C75H59ClF4N9O4S9+3 and a molecular weight of 1550.40 g/mol. Its IUPAC name is 2-[[3-benzyl-5-[2-[2-[[3-benzyl-4-[2-[2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]cyclopropyl]-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-4-[2-[2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]cyclopropyl]-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: 123335167
• Molecular Formula: C75H59ClF4N9O4S9+3
• Molecular Weight: 1550.40 g/mol
• Exact Mass: 1548.18
• IUPAC Name: 2-[[3-benzyl-5-[2-[2-[[3-benzyl-4-[2-[2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]cyclopropyl]-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(C5CC5n5c(=Cc6scc[n+]6Cc6ccccc6)sc(=C6Sc7cc(Cl)ccc7N6C)c5=O)[n+]4Cc4ccccc4)sc(=C4Sc5cc(F)ccc5N4C)c3=O)c[n+]2Cc2ccccc2)sc(=C2Sc3ccc(OC(F)(F)F)cc3N2C)c1=O
• InChI: InChI=1S/C75H59ClF4N9O4S9/c1-5-86-63(100-66(69(86)90)72-83(4)54-31-47(93-75(78,79)80)23-26-56(54)97-72)35-61-85(38-43-17-11-7-12-18-43)40-59(96-61)49-33-53(49)89-65(102-68(71(89)92)74-82(3)51-25-22-46(77)30-58(51)99-74)36-62-87(39-44-19-13-8-14-20-44)55(41-95-62)48-32-52(48)88-64(34-60-84(27-28-94-60)37-42-15-9-6-10-16-42)101-67(70(88)91)73-81(2)50-24-21-45(76)29-57(50)98-73/h6-31,34-36,40-41,48-49,52-53H,5,32-33,37-39H2,1-4H3/q+3
• InChIKey: HHDKIOVIZSVXPA-UHFFFAOYSA-N
• XLogP: 12.13
• TPSA: 96.59 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1550.40
LogP ≤ 5	12.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

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-4-[2-[2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]cyclopropyl]-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-4-[2-[2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]cyclopropyl]-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 123335167) is 2-[[3-benzyl-5-[2-[2-[[3-benzyl-4-[2-[2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]cyclopropyl]-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-4-[2-[2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]cyclopropyl]-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-4-[2-[2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]cyclopropyl]-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(C5CC5n5c(=Cc6scc[n+]6Cc6ccccc6)sc(=C6Sc7cc(Cl)ccc7N6C)c5=O)[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-4-[2-[2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]cyclopropyl]-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 HHDKIOVIZSVXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H59ClF4N9O4S9/c1-5-86-63(100-66(69(86)90)72-83(4)54-31-47(93-75(78,79)80)23-26-56(54)97-72)35-61-85(38-43-17-11-7-12-18-43)40-59(96-61)49-33-53(49)89-65(102-68(71(89)92)74-82(3)51-25-22-46(77)30-58(51)99-74)36-62-87(39-44-19-13-8-14-20-44)55(41-95-62)48-32-52(48)88-64(34-60-84(27-28-94-60)37-42-15-9-6-10-16-42)101-67(70(88)91)73-81(2)50-24-21-45(76)29-57(50)98-73/h6-31,34-36,40-41,48-49,52-53H,5,32-33,37-39H2,1-4H3/q+3.

What are the key properties of 2-[[3-benzyl-5-[2-[2-[[3-benzyl-4-[2-[2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]cyclopropyl]-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-4-[2-[2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]cyclopropyl]-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 1550.40 g/mol, XLogP of 12.13, 15 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-benzyl-5-[2-[2-[[3-benzyl-4-[2-[2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]cyclopropyl]-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 123335167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).