1-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide

C20H22BrN3O3S — CID 18553081

IUPAC1-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide
SMILESCc1ccc(C)c(N2CC(O)(c3cccc([N+](=O)[O-])c3)[N+]3=C2SCCC3)c1.[Br-]
InChIInChI=1S/C20H22N3O3S.BrH/c1-14-7-8-15(2)18(11-14)21-13-20(24,22-9-4-10-27-19(21)22)16-5-3-6-17(12-16)23(25)26;/h3,5-8,11-12,24H,4,9-10,13H2,1-2H3;1H/q+1;/p-1
InChIKeyFYCSLEOIWFCOGC-UHFFFAOYSA-M
MW464.39 g/mol
LogP0.39
Rot. Bonds3

About 1-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide

1-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide (PubChem CID 18553081) has the molecular formula C20H22BrN3O3S and a molecular weight of 464.39 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide
PubChem CID18553081
Molecular FormulaC20H22BrN3O3S
Molecular Weight464.39 g/mol
Exact Mass463.06
IUPAC Name1-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide
SMILESCc1ccc(C)c(N2CC(O)(c3cccc([N+](=O)[O-])c3)[N+]3=C2SCCC3)c1.[Br-]
InChIInChI=1S/C20H22N3O3S.BrH/c1-14-7-8-15(2)18(11-14)21-13-20(24,22-9-4-10-27-19(21)22)16-5-3-6-17(12-16)23(25)26;/h3,5-8,11-12,24H,4,9-10,13H2,1-2H3;1H/q+1;/p-1
InChIKeyFYCSLEOIWFCOGC-UHFFFAOYSA-M
XLogP0.39
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.39
LogP ≤ 50.39
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'}

Analyze 1-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide 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 1-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide (CID 18553081) is 1-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide is Cc1ccc(C)c(N2CC(O)(c3cccc([N+](=O)[O-])c3)[N+]3=C2SCCC3)c1.[Br-].
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide?
The InChIKey is FYCSLEOIWFCOGC-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H22N3O3S.BrH/c1-14-7-8-15(2)18(11-14)21-13-20(24,22-9-4-10-27-19(21)22)16-5-3-6-17(12-16)23(25)26;/h3,5-8,11-12,24H,4,9-10,13H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide?
1-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide has a molecular weight of 464.39 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide is sourced from PubChem (CID 18553081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).