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

C11H10BrN3O2S — CID 44654976

IUPAC3-(4-nitrophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazol-4-ium bromide
SMILESO=[N+]([O-])c1ccc(-c2csc3[n+]2CCN3)cc1.[Br-]
InChIInChI=1S/C11H9N3O2S.BrH/c15-14(16)9-3-1-8(2-4-9)10-7-17-11-12-5-6-13(10)11;/h1-4,7H,5-6H2;1H
InChIKeyUXNNSWCGPRLSJP-UHFFFAOYSA-N
MW328.19 g/mol
LogP-0.96
Rot. Bonds2

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

3-(4-nitrophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazol-4-ium bromide (PubChem CID 44654976) has the molecular formula C11H10BrN3O2S and a molecular weight of 328.19 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazol-4-ium bromide.

Molecular Properties

Compound Name3-(4-nitrophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazol-4-ium bromide
PubChem CID44654976
Molecular FormulaC11H10BrN3O2S
Molecular Weight328.19 g/mol
Exact Mass326.97
IUPAC Name3-(4-nitrophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazol-4-ium bromide
SMILESO=[N+]([O-])c1ccc(-c2csc3[n+]2CCN3)cc1.[Br-]
InChIInChI=1S/C11H9N3O2S.BrH/c15-14(16)9-3-1-8(2-4-9)10-7-17-11-12-5-6-13(10)11;/h1-4,7H,5-6H2;1H
InChIKeyUXNNSWCGPRLSJP-UHFFFAOYSA-N
XLogP-0.96
TPSA59.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 3-(4-nitrophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazol-4-ium bromide?
The IUPAC name of 3-(4-nitrophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazol-4-ium bromide (CID 44654976) is 3-(4-nitrophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazol-4-ium bromide.
What is the SMILES notation for 3-(4-nitrophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazol-4-ium bromide?
The canonical SMILES for 3-(4-nitrophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazol-4-ium bromide is O=[N+]([O-])c1ccc(-c2csc3[n+]2CCN3)cc1.[Br-].
What is the InChIKey of 3-(4-nitrophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazol-4-ium bromide?
The InChIKey is UXNNSWCGPRLSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O2S.BrH/c15-14(16)9-3-1-8(2-4-9)10-7-17-11-12-5-6-13(10)11;/h1-4,7H,5-6H2;1H.
What are the key properties of 3-(4-nitrophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazol-4-ium bromide?
3-(4-nitrophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazol-4-ium bromide has a molecular weight of 328.19 g/mol, XLogP of -0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazol-4-ium bromide is sourced from PubChem (CID 44654976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).