(5Z)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[3-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one

C24H21F3N3OS3+ — CID 59037693

About (5Z)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[3-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one

(5Z)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[3-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one (PubChem CID 59037693) has the molecular formula C24H21F3N3OS3+ and a molecular weight of 520.65 g/mol. Its IUPAC name is (5Z)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[3-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[3-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one
• PubChem CID: 59037693
• Molecular Formula: C24H21F3N3OS3+
• Molecular Weight: 520.65 g/mol
• Exact Mass: 520.08
• IUPAC Name: (5Z)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[3-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one
• SMILES: CCn1c(=Cc2sc3ccccc3[n+]2CC)s/c(=C2\Sc3ccc(C(F)(F)F)cc3N2C)c1=O
• InChI: InChI=1S/C24H21F3N3OS3/c1-4-29-15-8-6-7-9-17(15)32-19(29)13-20-30(5-2)22(31)21(34-20)23-28(3)16-12-14(24(25,26)27)10-11-18(16)33-23/h6-13H,4-5H2,1-3H3/q+1/b23-21-
• InChIKey: QINAABFSZMXJQE-LNVKXUELSA-N
• XLogP: 4.61
• TPSA: 29.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.65
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[3-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[3-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one (CID 59037693) is (5Z)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[3-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[3-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[3-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one is CCn1c(=Cc2sc3ccccc3[n+]2CC)s/c(=C2\Sc3ccc(C(F)(F)F)cc3N2C)c1=O.

What is the InChIKey of (5Z)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[3-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one?

The InChIKey is QINAABFSZMXJQE-LNVKXUELSA-N. The full InChI is InChI=1S/C24H21F3N3OS3/c1-4-29-15-8-6-7-9-17(15)32-19(29)13-20-30(5-2)22(31)21(34-20)23-28(3)16-12-14(24(25,26)27)10-11-18(16)33-23/h6-13H,4-5H2,1-3H3/q+1/b23-21-.

What are the key properties of (5Z)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[3-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one?

(5Z)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[3-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one has a molecular weight of 520.65 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[3-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 59037693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).