4-[5-[(Z)-methylsulfanyl-(2-morpholin-4-ium-4-ylidene-1,3-thiazol-5-ylidene)methyl]thiophen-2-yl]morpholine iodide

C17H22IN3O2S3 — CID 43833609

About 4-[5-[(Z)-methylsulfanyl-(2-morpholin-4-ium-4-ylidene-1,3-thiazol-5-ylidene)methyl]thiophen-2-yl]morpholine iodide

4-[5-[(Z)-methylsulfanyl-(2-morpholin-4-ium-4-ylidene-1,3-thiazol-5-ylidene)methyl]thiophen-2-yl]morpholine iodide (PubChem CID 43833609) has the molecular formula C17H22IN3O2S3 and a molecular weight of 523.49 g/mol. Its IUPAC name is 4-[5-[(Z)-methylsulfanyl-(2-morpholin-4-ium-4-ylidene-1,3-thiazol-5-ylidene)methyl]thiophen-2-yl]morpholine iodide.

Molecular Properties

• Compound Name: 4-[5-[(Z)-methylsulfanyl-(2-morpholin-4-ium-4-ylidene-1,3-thiazol-5-ylidene)methyl]thiophen-2-yl]morpholine iodide
• PubChem CID: 43833609
• Molecular Formula: C17H22IN3O2S3
• Molecular Weight: 523.49 g/mol
• Exact Mass: 522.99
• IUPAC Name: 4-[5-[(Z)-methylsulfanyl-(2-morpholin-4-ium-4-ylidene-1,3-thiazol-5-ylidene)methyl]thiophen-2-yl]morpholine iodide
• SMILES: CS/C(=C1/C=NC(=[N+]2CCOCC2)S1)c1ccc(N2CCOCC2)s1.[I-]
• InChI: InChI=1S/C17H22N3O2S3.HI/c1-23-16(13-2-3-15(24-13)19-4-8-21-9-5-19)14-12-18-17(25-14)20-6-10-22-11-7-20;/h2-3,12H,4-11H2,1H3;1H/q+1;/p-1
• InChIKey: FLCLBWWIZVWNRS-UHFFFAOYSA-M
• XLogP: -0.16
• TPSA: 37.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.49
LogP ≤ 5	-0.16
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'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(Z)-methylsulfanyl-(2-morpholin-4-ium-4-ylidene-1,3-thiazol-5-ylidene)methyl]thiophen-2-yl]morpholine iodide?

The IUPAC name of 4-[5-[(Z)-methylsulfanyl-(2-morpholin-4-ium-4-ylidene-1,3-thiazol-5-ylidene)methyl]thiophen-2-yl]morpholine iodide (CID 43833609) is 4-[5-[(Z)-methylsulfanyl-(2-morpholin-4-ium-4-ylidene-1,3-thiazol-5-ylidene)methyl]thiophen-2-yl]morpholine iodide.

What is the SMILES notation for 4-[5-[(Z)-methylsulfanyl-(2-morpholin-4-ium-4-ylidene-1,3-thiazol-5-ylidene)methyl]thiophen-2-yl]morpholine iodide?

The canonical SMILES for 4-[5-[(Z)-methylsulfanyl-(2-morpholin-4-ium-4-ylidene-1,3-thiazol-5-ylidene)methyl]thiophen-2-yl]morpholine iodide is CS/C(=C1/C=NC(=[N+]2CCOCC2)S1)c1ccc(N2CCOCC2)s1.[I-].

What is the InChIKey of 4-[5-[(Z)-methylsulfanyl-(2-morpholin-4-ium-4-ylidene-1,3-thiazol-5-ylidene)methyl]thiophen-2-yl]morpholine iodide?

The InChIKey is FLCLBWWIZVWNRS-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H22N3O2S3.HI/c1-23-16(13-2-3-15(24-13)19-4-8-21-9-5-19)14-12-18-17(25-14)20-6-10-22-11-7-20;/h2-3,12H,4-11H2,1H3;1H/q+1;/p-1.

What are the key properties of 4-[5-[(Z)-methylsulfanyl-(2-morpholin-4-ium-4-ylidene-1,3-thiazol-5-ylidene)methyl]thiophen-2-yl]morpholine iodide?

4-[5-[(Z)-methylsulfanyl-(2-morpholin-4-ium-4-ylidene-1,3-thiazol-5-ylidene)methyl]thiophen-2-yl]morpholine iodide has a molecular weight of 523.49 g/mol, XLogP of -0.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(Z)-methylsulfanyl-(2-morpholin-4-ium-4-ylidene-1,3-thiazol-5-ylidene)methyl]thiophen-2-yl]morpholine iodide is sourced from PubChem (CID 43833609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).