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

C19H20BrN3O3S — CID 18553154

IUPAC1-(3-methylphenyl)-3-(3-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide
SMILESCc1cccc(N2CC(O)(c3cccc([N+](=O)[O-])c3)[N+]3=C2SCCC3)c1.[Br-]
InChIInChI=1S/C19H20N3O3S.BrH/c1-14-5-2-7-16(11-14)20-13-19(23,21-9-4-10-26-18(20)21)15-6-3-8-17(12-15)22(24)25;/h2-3,5-8,11-12,23H,4,9-10,13H2,1H3;1H/q+1;/p-1
InChIKeyKIPYHZVDVMOJDA-UHFFFAOYSA-M
MW450.36 g/mol
LogP0.08
Rot. Bonds3

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

1-(3-methylphenyl)-3-(3-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide (PubChem CID 18553154) has the molecular formula C19H20BrN3O3S and a molecular weight of 450.36 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-(3-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-(3-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide
PubChem CID18553154
Molecular FormulaC19H20BrN3O3S
Molecular Weight450.36 g/mol
Exact Mass449.04
IUPAC Name1-(3-methylphenyl)-3-(3-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide
SMILESCc1cccc(N2CC(O)(c3cccc([N+](=O)[O-])c3)[N+]3=C2SCCC3)c1.[Br-]
InChIInChI=1S/C19H20N3O3S.BrH/c1-14-5-2-7-16(11-14)20-13-19(23,21-9-4-10-26-18(20)21)15-6-3-8-17(12-15)22(24)25;/h2-3,5-8,11-12,23H,4,9-10,13H2,1H3;1H/q+1;/p-1
InChIKeyKIPYHZVDVMOJDA-UHFFFAOYSA-M
XLogP0.08
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.36
LogP ≤ 50.08
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 1-(3-methylphenyl)-3-(3-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide?
The IUPAC name of 1-(3-methylphenyl)-3-(3-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide (CID 18553154) is 1-(3-methylphenyl)-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-(3-methylphenyl)-3-(3-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide?
The canonical SMILES for 1-(3-methylphenyl)-3-(3-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide is Cc1cccc(N2CC(O)(c3cccc([N+](=O)[O-])c3)[N+]3=C2SCCC3)c1.[Br-].
What is the InChIKey of 1-(3-methylphenyl)-3-(3-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide?
The InChIKey is KIPYHZVDVMOJDA-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H20N3O3S.BrH/c1-14-5-2-7-16(11-14)20-13-19(23,21-9-4-10-26-18(20)21)15-6-3-8-17(12-15)22(24)25;/h2-3,5-8,11-12,23H,4,9-10,13H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(3-methylphenyl)-3-(3-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide?
1-(3-methylphenyl)-3-(3-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide has a molecular weight of 450.36 g/mol, XLogP of 0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-(3-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide is sourced from PubChem (CID 18553154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).