(2Z)-3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[2-(1-ethylquinolin-4-ylidene)ethylidene]-1,3-thiazolidin-4-one iodide

About (2Z)-3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[2-(1-ethylquinolin-4-ylidene)ethylidene]-1,3-thiazolidin-4-one iodide

(2Z)-3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[2-(1-ethylquinolin-4-ylidene)ethylidene]-1,3-thiazolidin-4-one iodide (PubChem CID 171152059) has the molecular formula C36H34IN3OS2 and a molecular weight of 715.73 g/mol. Its IUPAC name is (2Z)-3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[2-(1-ethylquinolin-4-ylidene)ethylidene]-1,3-thiazolidin-4-one iodide.

Molecular Properties

Compound Name	(2Z)-3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[2-(1-ethylquinolin-4-ylidene)ethylidene]-1,3-thiazolidin-4-one iodide
PubChem CID	171152059
Molecular Formula	C36H34IN3OS2
Molecular Weight	715.73 g/mol
Exact Mass	715.12
IUPAC Name	(2Z)-3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[2-(1-ethylquinolin-4-ylidene)ethylidene]-1,3-thiazolidin-4-one iodide
SMILES	CCN1C=CC(=CC=c2s/c(=C\c3sc(-c4ccccc4)c(-c4ccccc4)[n+]3CC)n(CC)c2=O)c2ccccc21.[I-]
InChI	InChI=1S/C36H34N3OS2.HI/c1-4-37-24-23-26(29-19-13-14-20-30(29)37)21-22-31-36(40)39(6-3)33(41-31)25-32-38(5-2)34(27-15-9-7-10-16-27)35(42-32)28-17-11-8-12-18-28;/h7-25H,4-6H2,1-3H3;1H/q+1;/p-1
InChIKey	ZDUAFQZMTNVOJS-UHFFFAOYSA-M
XLogP	3.68
TPSA	29.12 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	715.73
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[2-(1-ethylquinolin-4-ylidene)ethylidene]-1,3-thiazolidin-4-one iodide?

The IUPAC name of (2Z)-3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[2-(1-ethylquinolin-4-ylidene)ethylidene]-1,3-thiazolidin-4-one iodide (CID 171152059) is (2Z)-3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[2-(1-ethylquinolin-4-ylidene)ethylidene]-1,3-thiazolidin-4-one iodide.

What is the SMILES notation for (2Z)-3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[2-(1-ethylquinolin-4-ylidene)ethylidene]-1,3-thiazolidin-4-one iodide?

The canonical SMILES for (2Z)-3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[2-(1-ethylquinolin-4-ylidene)ethylidene]-1,3-thiazolidin-4-one iodide is CCN1C=CC(=CC=c2s/c(=C\c3sc(-c4ccccc4)c(-c4ccccc4)[n+]3CC)n(CC)c2=O)c2ccccc21.[I-].

What is the InChIKey of (2Z)-3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[2-(1-ethylquinolin-4-ylidene)ethylidene]-1,3-thiazolidin-4-one iodide?

The InChIKey is ZDUAFQZMTNVOJS-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H34N3OS2.HI/c1-4-37-24-23-26(29-19-13-14-20-30(29)37)21-22-31-36(40)39(6-3)33(41-31)25-32-38(5-2)34(27-15-9-7-10-16-27)35(42-32)28-17-11-8-12-18-28;/h7-25H,4-6H2,1-3H3;1H/q+1;/p-1.

What are the key properties of (2Z)-3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[2-(1-ethylquinolin-4-ylidene)ethylidene]-1,3-thiazolidin-4-one iodide?

(2Z)-3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[2-(1-ethylquinolin-4-ylidene)ethylidene]-1,3-thiazolidin-4-one iodide has a molecular weight of 715.73 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[2-(1-ethylquinolin-4-ylidene)ethylidene]-1,3-thiazolidin-4-one iodide is sourced from PubChem (CID 171152059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).