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

C22H27N4O2S3+ — CID 27001162

IUPAC[5-[bis(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-thiazol-2-ylidene]-dimethylazanium
SMILESC[N+](C)=C1N=CC(=C(c2ccc(N3CCOCC3)s2)c2ccc(N3CCOCC3)s2)S1
InChIInChI=1S/C22H27N4O2S3/c1-24(2)22-23-15-18(31-22)21(16-3-5-19(29-16)25-7-11-27-12-8-25)17-4-6-20(30-17)26-9-13-28-14-10-26/h3-6,15H,7-14H2,1-2H3/q+1
InChIKeyFBPWZPVYAARPCZ-UHFFFAOYSA-N
MW475.69 g/mol
LogP3.69
Rot. Bonds4

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

[5-[bis(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-thiazol-2-ylidene]-dimethylazanium (PubChem CID 27001162) has the molecular formula C22H27N4O2S3+ and a molecular weight of 475.69 g/mol. Its IUPAC name is [5-[bis(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-thiazol-2-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[5-[bis(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-thiazol-2-ylidene]-dimethylazanium
PubChem CID27001162
Molecular FormulaC22H27N4O2S3+
Molecular Weight475.69 g/mol
Exact Mass475.13
IUPAC Name[5-[bis(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-thiazol-2-ylidene]-dimethylazanium
SMILESC[N+](C)=C1N=CC(=C(c2ccc(N3CCOCC3)s2)c2ccc(N3CCOCC3)s2)S1
InChIInChI=1S/C22H27N4O2S3/c1-24(2)22-23-15-18(31-22)21(16-3-5-19(29-16)25-7-11-27-12-8-25)17-4-6-20(30-17)26-9-13-28-14-10-26/h3-6,15H,7-14H2,1-2H3/q+1
InChIKeyFBPWZPVYAARPCZ-UHFFFAOYSA-N
XLogP3.69
TPSA40.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.69
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[bis(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-thiazol-2-ylidene]-dimethylazanium?
The IUPAC name of [5-[bis(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-thiazol-2-ylidene]-dimethylazanium (CID 27001162) is [5-[bis(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-thiazol-2-ylidene]-dimethylazanium.
What is the SMILES notation for [5-[bis(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-thiazol-2-ylidene]-dimethylazanium?
The canonical SMILES for [5-[bis(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-thiazol-2-ylidene]-dimethylazanium is C[N+](C)=C1N=CC(=C(c2ccc(N3CCOCC3)s2)c2ccc(N3CCOCC3)s2)S1.
What is the InChIKey of [5-[bis(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-thiazol-2-ylidene]-dimethylazanium?
The InChIKey is FBPWZPVYAARPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N4O2S3/c1-24(2)22-23-15-18(31-22)21(16-3-5-19(29-16)25-7-11-27-12-8-25)17-4-6-20(30-17)26-9-13-28-14-10-26/h3-6,15H,7-14H2,1-2H3/q+1.
What are the key properties of [5-[bis(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-thiazol-2-ylidene]-dimethylazanium?
[5-[bis(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-thiazol-2-ylidene]-dimethylazanium has a molecular weight of 475.69 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[bis(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-thiazol-2-ylidene]-dimethylazanium is sourced from PubChem (CID 27001162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).