2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide chloride

C23H21ClN4OS — CID 12005681

IUPAC2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide chloride
SMILESO=C(C[n+]1cc(-c2ccccc2)n2c1CCC2)Nc1nc(-c2ccccc2)cs1.[Cl-]
InChIInChI=1S/C23H20N4OS.ClH/c28-21(25-23-24-19(16-29-23)17-8-3-1-4-9-17)15-26-14-20(18-10-5-2-6-11-18)27-13-7-12-22(26)27;/h1-6,8-11,14,16H,7,12-13,15H2;1H
InChIKeyMSSQRAZVENFAOJ-UHFFFAOYSA-N
MW436.97 g/mol
LogP1.15
Rot. Bonds5

About 2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide chloride

2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide chloride (PubChem CID 12005681) has the molecular formula C23H21ClN4OS and a molecular weight of 436.97 g/mol. Its IUPAC name is 2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide chloride.

Molecular Properties

Compound Name2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide chloride
PubChem CID12005681
Molecular FormulaC23H21ClN4OS
Molecular Weight436.97 g/mol
Exact Mass436.11
IUPAC Name2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide chloride
SMILESO=C(C[n+]1cc(-c2ccccc2)n2c1CCC2)Nc1nc(-c2ccccc2)cs1.[Cl-]
InChIInChI=1S/C23H20N4OS.ClH/c28-21(25-23-24-19(16-29-23)17-8-3-1-4-9-17)15-26-14-20(18-10-5-2-6-11-18)27-13-7-12-22(26)27;/h1-6,8-11,14,16H,7,12-13,15H2;1H
InChIKeyMSSQRAZVENFAOJ-UHFFFAOYSA-N
XLogP1.15
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.97
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide chloride?
The IUPAC name of 2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide chloride (CID 12005681) is 2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide chloride.
What is the SMILES notation for 2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide chloride?
The canonical SMILES for 2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide chloride is O=C(C[n+]1cc(-c2ccccc2)n2c1CCC2)Nc1nc(-c2ccccc2)cs1.[Cl-].
What is the InChIKey of 2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide chloride?
The InChIKey is MSSQRAZVENFAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4OS.ClH/c28-21(25-23-24-19(16-29-23)17-8-3-1-4-9-17)15-26-14-20(18-10-5-2-6-11-18)27-13-7-12-22(26)27;/h1-6,8-11,14,16H,7,12-13,15H2;1H.
What are the key properties of 2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide chloride?
2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide chloride has a molecular weight of 436.97 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide chloride is sourced from PubChem (CID 12005681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).