5-(4-nitrophenyl)-7-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol

C17H16N3O3S+ — CID 4218225

IUPAC5-(4-nitrophenyl)-7-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol
SMILESO=[N+]([O-])c1ccc(C2(O)CN(c3ccccc3)C3=[N+]2CCS3)cc1
InChIInChI=1S/C17H16N3O3S/c21-17(13-6-8-15(9-7-13)20(22)23)12-18(14-4-2-1-3-5-14)16-19(17)10-11-24-16/h1-9,21H,10-12H2/q+1
InChIKeyXBWZJNDSSGQLNC-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.38
Rot. Bonds3

About 5-(4-nitrophenyl)-7-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol

5-(4-nitrophenyl)-7-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol (PubChem CID 4218225) has the molecular formula C17H16N3O3S+ and a molecular weight of 342.40 g/mol. Its IUPAC name is 5-(4-nitrophenyl)-7-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol.

Molecular Properties

Compound Name5-(4-nitrophenyl)-7-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol
PubChem CID4218225
Molecular FormulaC17H16N3O3S+
Molecular Weight342.40 g/mol
Exact Mass342.09
IUPAC Name5-(4-nitrophenyl)-7-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol
SMILESO=[N+]([O-])c1ccc(C2(O)CN(c3ccccc3)C3=[N+]2CCS3)cc1
InChIInChI=1S/C17H16N3O3S/c21-17(13-6-8-15(9-7-13)20(22)23)12-18(14-4-2-1-3-5-14)16-19(17)10-11-24-16/h1-9,21H,10-12H2/q+1
InChIKeyXBWZJNDSSGQLNC-UHFFFAOYSA-N
XLogP2.38
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_imine_ium(2)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(4-nitrophenyl)-7-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol?
The IUPAC name of 5-(4-nitrophenyl)-7-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol (CID 4218225) is 5-(4-nitrophenyl)-7-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol.
What is the SMILES notation for 5-(4-nitrophenyl)-7-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol?
The canonical SMILES for 5-(4-nitrophenyl)-7-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol is O=[N+]([O-])c1ccc(C2(O)CN(c3ccccc3)C3=[N+]2CCS3)cc1.
What is the InChIKey of 5-(4-nitrophenyl)-7-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol?
The InChIKey is XBWZJNDSSGQLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N3O3S/c21-17(13-6-8-15(9-7-13)20(22)23)12-18(14-4-2-1-3-5-14)16-19(17)10-11-24-16/h1-9,21H,10-12H2/q+1.
What are the key properties of 5-(4-nitrophenyl)-7-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol?
5-(4-nitrophenyl)-7-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol has a molecular weight of 342.40 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenyl)-7-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol is sourced from PubChem (CID 4218225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).