3-ethyl-5-[2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)ethylidene]-2-[[3-[(3-ethynylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-thiazolidin-4-one iodide

C43H38IN3OS3 — CID 159158188

About 3-ethyl-5-[2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)ethylidene]-2-[[3-[(3-ethynylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-thiazolidin-4-one iodide

3-ethyl-5-[2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)ethylidene]-2-[[3-[(3-ethynylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-thiazolidin-4-one iodide (PubChem CID 159158188) has the molecular formula C43H38IN3OS3 and a molecular weight of 835.90 g/mol. Its IUPAC name is 3-ethyl-5-[2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)ethylidene]-2-[[3-[(3-ethynylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-thiazolidin-4-one iodide.

Molecular Properties

• Compound Name: 3-ethyl-5-[2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)ethylidene]-2-[[3-[(3-ethynylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-thiazolidin-4-one iodide
• PubChem CID: 159158188
• Molecular Formula: C43H38IN3OS3
• Molecular Weight: 835.90 g/mol
• Exact Mass: 835.12
• IUPAC Name: 3-ethyl-5-[2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)ethylidene]-2-[[3-[(3-ethynylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-thiazolidin-4-one iodide
• SMILES: C#C[n+]1c(C=C2C=C(C=c3sc(=CC=C4Sc5c(ccc6ccccc56)N4CC)c(=O)n3CC)CC(C)(C)C2)sc2c3ccccc3ccc21.[I-]
• InChI: InChI=1S/C43H38N3OS3.HI/c1-6-44-34-19-17-30-13-9-11-15-32(30)40(34)49-37(44)22-21-36-42(47)46(8-3)39(48-36)25-29-23-28(26-43(4,5)27-29)24-38-45(7-2)35-20-18-31-14-10-12-16-33(31)41(35)50-38;/h2,9-25H,6,8,26-27H2,1,3-5H3;1H/q+1;/p-1
• InChIKey: MLDNDQZTQJMBMI-UHFFFAOYSA-M
• XLogP: 6.05
• TPSA: 29.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.90
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)ethylidene]-2-[[3-[(3-ethynylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-thiazolidin-4-one iodide?

The IUPAC name of 3-ethyl-5-[2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)ethylidene]-2-[[3-[(3-ethynylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-thiazolidin-4-one iodide (CID 159158188) is 3-ethyl-5-[2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)ethylidene]-2-[[3-[(3-ethynylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-thiazolidin-4-one iodide.

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

The canonical SMILES for 3-ethyl-5-[2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)ethylidene]-2-[[3-[(3-ethynylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-thiazolidin-4-one iodide is C#C[n+]1c(C=C2C=C(C=c3sc(=CC=C4Sc5c(ccc6ccccc56)N4CC)c(=O)n3CC)CC(C)(C)C2)sc2c3ccccc3ccc21.[I-].

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

The InChIKey is MLDNDQZTQJMBMI-UHFFFAOYSA-M. The full InChI is InChI=1S/C43H38N3OS3.HI/c1-6-44-34-19-17-30-13-9-11-15-32(30)40(34)49-37(44)22-21-36-42(47)46(8-3)39(48-36)25-29-23-28(26-43(4,5)27-29)24-38-45(7-2)35-20-18-31-14-10-12-16-33(31)41(35)50-38;/h2,9-25H,6,8,26-27H2,1,3-5H3;1H/q+1;/p-1.

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

3-ethyl-5-[2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)ethylidene]-2-[[3-[(3-ethynylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-thiazolidin-4-one iodide has a molecular weight of 835.90 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-5-[2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)ethylidene]-2-[[3-[(3-ethynylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-thiazolidin-4-one iodide is sourced from PubChem (CID 159158188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).