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

C24H29N4O3S3+ — CID 27126681

IUPAC4-[5-[bis(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-thiazol-2-ylidene]morpholin-4-ium
SMILESC1=NC(=[N+]2CCOCC2)SC1=C(c1ccc(N2CCOCC2)s1)c1ccc(N2CCOCC2)s1
InChIInChI=1S/C24H29N4O3S3/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/h1-4,17H,5-16H2/q+1
InChIKeyVYMFUDUHXTVPMI-UHFFFAOYSA-N
MW517.72 g/mol
LogP3.46
Rot. Bonds4

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

4-[5-[bis(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-thiazol-2-ylidene]morpholin-4-ium (PubChem CID 27126681) has the molecular formula C24H29N4O3S3+ and a molecular weight of 517.72 g/mol. Its IUPAC name is 4-[5-[bis(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-thiazol-2-ylidene]morpholin-4-ium.

Molecular Properties

Compound Name4-[5-[bis(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-thiazol-2-ylidene]morpholin-4-ium
PubChem CID27126681
Molecular FormulaC24H29N4O3S3+
Molecular Weight517.72 g/mol
Exact Mass517.14
IUPAC Name4-[5-[bis(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-thiazol-2-ylidene]morpholin-4-ium
SMILESC1=NC(=[N+]2CCOCC2)SC1=C(c1ccc(N2CCOCC2)s1)c1ccc(N2CCOCC2)s1
InChIInChI=1S/C24H29N4O3S3/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/h1-4,17H,5-16H2/q+1
InChIKeyVYMFUDUHXTVPMI-UHFFFAOYSA-N
XLogP3.46
TPSA49.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.72
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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?
The IUPAC name of 4-[5-[bis(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-thiazol-2-ylidene]morpholin-4-ium (CID 27126681) is 4-[5-[bis(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-thiazol-2-ylidene]morpholin-4-ium.
What is the SMILES notation for 4-[5-[bis(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-thiazol-2-ylidene]morpholin-4-ium?
The canonical SMILES for 4-[5-[bis(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-thiazol-2-ylidene]morpholin-4-ium is C1=NC(=[N+]2CCOCC2)SC1=C(c1ccc(N2CCOCC2)s1)c1ccc(N2CCOCC2)s1.
What is the InChIKey of 4-[5-[bis(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-thiazol-2-ylidene]morpholin-4-ium?
The InChIKey is VYMFUDUHXTVPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N4O3S3/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/h1-4,17H,5-16H2/q+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?
4-[5-[bis(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-thiazol-2-ylidene]morpholin-4-ium has a molecular weight of 517.72 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 27126681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).