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

C19H21BrN2OS — CID 18553149

IUPAC1-(3-methylphenyl)-3-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide
SMILESCc1cccc(N2CC(O)(c3ccccc3)[N+]3=C2SCCC3)c1.[Br-]
InChIInChI=1S/C19H21N2OS.BrH/c1-15-7-5-10-17(13-15)20-14-19(22,16-8-3-2-4-9-16)21-11-6-12-23-18(20)21;/h2-5,7-10,13,22H,6,11-12,14H2,1H3;1H/q+1;/p-1
InChIKeyRHBXCTCZBBARQG-UHFFFAOYSA-M
MW405.36 g/mol
LogP0.17
Rot. Bonds2

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

1-(3-methylphenyl)-3-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide (PubChem CID 18553149) has the molecular formula C19H21BrN2OS and a molecular weight of 405.36 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide
PubChem CID18553149
Molecular FormulaC19H21BrN2OS
Molecular Weight405.36 g/mol
Exact Mass404.06
IUPAC Name1-(3-methylphenyl)-3-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide
SMILESCc1cccc(N2CC(O)(c3ccccc3)[N+]3=C2SCCC3)c1.[Br-]
InChIInChI=1S/C19H21N2OS.BrH/c1-15-7-5-10-17(13-15)20-14-19(22,16-8-3-2-4-9-16)21-11-6-12-23-18(20)21;/h2-5,7-10,13,22H,6,11-12,14H2,1H3;1H/q+1;/p-1
InChIKeyRHBXCTCZBBARQG-UHFFFAOYSA-M
XLogP0.17
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.36
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_imine_ium(2)', '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-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide?
The IUPAC name of 1-(3-methylphenyl)-3-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide (CID 18553149) is 1-(3-methylphenyl)-3-phenyl-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-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide?
The canonical SMILES for 1-(3-methylphenyl)-3-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide is Cc1cccc(N2CC(O)(c3ccccc3)[N+]3=C2SCCC3)c1.[Br-].
What is the InChIKey of 1-(3-methylphenyl)-3-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide?
The InChIKey is RHBXCTCZBBARQG-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H21N2OS.BrH/c1-15-7-5-10-17(13-15)20-14-19(22,16-8-3-2-4-9-16)21-11-6-12-23-18(20)21;/h2-5,7-10,13,22H,6,11-12,14H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(3-methylphenyl)-3-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide?
1-(3-methylphenyl)-3-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide has a molecular weight of 405.36 g/mol, XLogP of 0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide is sourced from PubChem (CID 18553149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).