4-[5-[bis(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-thiazol-2-ylidene]morpholin-4-ium perchlorate

C24H29ClN4O7S3 — CID 43833584

About 4-[5-[bis(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-thiazol-2-ylidene]morpholin-4-ium perchlorate

4-[5-[bis(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-thiazol-2-ylidene]morpholin-4-ium perchlorate (PubChem CID 43833584) has the molecular formula C24H29ClN4O7S3 and a molecular weight of 617.17 g/mol. Its IUPAC name is 4-[5-[bis(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-thiazol-2-ylidene]morpholin-4-ium perchlorate.

Molecular Properties

• Compound Name: 4-[5-[bis(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-thiazol-2-ylidene]morpholin-4-ium perchlorate
• PubChem CID: 43833584
• Molecular Formula: C24H29ClN4O7S3
• Molecular Weight: 617.17 g/mol
• Exact Mass: 616.09
• IUPAC Name: 4-[5-[bis(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-thiazol-2-ylidene]morpholin-4-ium perchlorate
• SMILES: C1=NC(=[N+]2CCOCC2)SC1=C(c1ccc(N2CCOCC2)s1)c1ccc(N2CCOCC2)s1.[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/C24H29N4O3S3.ClHO4/c1-3-21(26-5-11-29-12-6-26)32-18(1)23(19-2-4-22(33-19)27-7-13-30-14-8-27)20-17-25-24(34-20)28-9-15-31-16-10-28;2-1(3,4)5/h1-4,17H,5-16H2;(H,2,3,4,5)/q+1;/p-1
• InChIKey: HSKXBXBXSHAZCD-UHFFFAOYSA-M
• XLogP: -1.30
• TPSA: 141.78 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.17
LogP ≤ 5	-1.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[bis(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-thiazol-2-ylidene]morpholin-4-ium perchlorate?

The IUPAC name of 4-[5-[bis(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-thiazol-2-ylidene]morpholin-4-ium perchlorate (CID 43833584) is 4-[5-[bis(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-thiazol-2-ylidene]morpholin-4-ium perchlorate.

What is the SMILES notation for 4-[5-[bis(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-thiazol-2-ylidene]morpholin-4-ium perchlorate?

The canonical SMILES for 4-[5-[bis(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-thiazol-2-ylidene]morpholin-4-ium perchlorate is C1=NC(=[N+]2CCOCC2)SC1=C(c1ccc(N2CCOCC2)s1)c1ccc(N2CCOCC2)s1.[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of 4-[5-[bis(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-thiazol-2-ylidene]morpholin-4-ium perchlorate?

The InChIKey is HSKXBXBXSHAZCD-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H29N4O3S3.ClHO4/c1-3-21(26-5-11-29-12-6-26)32-18(1)23(19-2-4-22(33-19)27-7-13-30-14-8-27)20-17-25-24(34-20)28-9-15-31-16-10-28;2-1(3,4)5/h1-4,17H,5-16H2;(H,2,3,4,5)/q+1;/p-1.

What are the key properties of 4-[5-[bis(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-thiazol-2-ylidene]morpholin-4-ium perchlorate?

4-[5-[bis(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-thiazol-2-ylidene]morpholin-4-ium perchlorate has a molecular weight of 617.17 g/mol, XLogP of -1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[bis(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-thiazol-2-ylidene]morpholin-4-ium perchlorate is sourced from PubChem (CID 43833584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).