3-ethyl-2-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5-[2-[3-ethyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-4-one;methane

C32H31F3N3OS3+ — CID 162173541

About 3-ethyl-2-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5-[2-[3-ethyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-4-one;methane

3-ethyl-2-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5-[2-[3-ethyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-4-one;methane (PubChem CID 162173541) has the molecular formula C32H31F3N3OS3+ and a molecular weight of 626.82 g/mol. Its IUPAC name is 3-ethyl-2-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5-[2-[3-ethyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-4-one;methane.

Molecular Properties

• Compound Name: 3-ethyl-2-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5-[2-[3-ethyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-4-one;methane
• PubChem CID: 162173541
• Molecular Formula: C32H31F3N3OS3+
• Molecular Weight: 626.82 g/mol
• Exact Mass: 626.16
• IUPAC Name: 3-ethyl-2-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5-[2-[3-ethyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-4-one;methane
• SMILES: C.CCN1C(=CC=c2sc(=Cc3sc4c5ccccc5ccc4[n+]3CC)n(CC)c2=O)Sc2ccc(C(F)(F)F)cc21
• InChI: InChI=1S/C31H27F3N3OS3.CH4/c1-4-35-22-13-11-19-9-7-8-10-21(19)29(22)41-27(35)18-28-37(6-3)30(38)25(40-28)15-16-26-36(5-2)23-17-20(31(32,33)34)12-14-24(23)39-26;/h7-18H,4-6H2,1-3H3;1H4/q+1
• InChIKey: ZOCFQJBUWJPDFI-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 29.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.82
LogP ≤ 5	7.34
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 3-ethyl-2-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5-[2-[3-ethyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-4-one;methane?

The IUPAC name of 3-ethyl-2-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5-[2-[3-ethyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-4-one;methane (CID 162173541) is 3-ethyl-2-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5-[2-[3-ethyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-4-one;methane.

What is the SMILES notation for 3-ethyl-2-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5-[2-[3-ethyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-4-one;methane?

The canonical SMILES for 3-ethyl-2-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5-[2-[3-ethyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-4-one;methane is C.CCN1C(=CC=c2sc(=Cc3sc4c5ccccc5ccc4[n+]3CC)n(CC)c2=O)Sc2ccc(C(F)(F)F)cc21.

What is the InChIKey of 3-ethyl-2-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5-[2-[3-ethyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-4-one;methane?

The InChIKey is ZOCFQJBUWJPDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N3OS3.CH4/c1-4-35-22-13-11-19-9-7-8-10-21(19)29(22)41-27(35)18-28-37(6-3)30(38)25(40-28)15-16-26-36(5-2)23-17-20(31(32,33)34)12-14-24(23)39-26;/h7-18H,4-6H2,1-3H3;1H4/q+1;.

What are the key properties of 3-ethyl-2-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5-[2-[3-ethyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-4-one;methane?

3-ethyl-2-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5-[2-[3-ethyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-4-one;methane has a molecular weight of 626.82 g/mol, XLogP of 7.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-2-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5-[2-[3-ethyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-4-one;methane is sourced from PubChem (CID 162173541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).