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

C17H16Br2N2OS — CID 44788795

IUPAC7-(4-bromophenyl)-5-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide
SMILESOC1(c2ccccc2)CN(c2ccc(Br)cc2)C2=[N+]1CCS2.[Br-]
InChIInChI=1S/C17H16BrN2OS.BrH/c18-14-6-8-15(9-7-14)19-12-17(21,13-4-2-1-3-5-13)20-10-11-22-16(19)20;/h1-9,21H,10-12H2;1H/q+1;/p-1
InChIKeyBXQRKHOKVRKRFX-UHFFFAOYSA-M
MW456.20 g/mol
LogP0.23
Rot. Bonds2

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

7-(4-bromophenyl)-5-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide (PubChem CID 44788795) has the molecular formula C17H16Br2N2OS and a molecular weight of 456.20 g/mol. Its IUPAC name is 7-(4-bromophenyl)-5-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide.

Molecular Properties

Compound Name7-(4-bromophenyl)-5-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide
PubChem CID44788795
Molecular FormulaC17H16Br2N2OS
Molecular Weight456.20 g/mol
Exact Mass453.94
IUPAC Name7-(4-bromophenyl)-5-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide
SMILESOC1(c2ccccc2)CN(c2ccc(Br)cc2)C2=[N+]1CCS2.[Br-]
InChIInChI=1S/C17H16BrN2OS.BrH/c18-14-6-8-15(9-7-14)19-12-17(21,13-4-2-1-3-5-13)20-10-11-22-16(19)20;/h1-9,21H,10-12H2;1H/q+1;/p-1
InChIKeyBXQRKHOKVRKRFX-UHFFFAOYSA-M
XLogP0.23
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.20
LogP ≤ 50.23
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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Related Compounds

(3R)-3-(4-bromophenyl)-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 2386038
5,7-bis(4-methoxyphenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol
CID 45135617
1-(4-bromophenyl)-3-(4-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 4068074
1-(3-methylphenyl)-3-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide
CID 18553149
(3S)-3-(4-tert-butylphenyl)-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 2259372
(3S)-1,3-bis(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 7066972
3-(4-methoxyphenyl)-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 2873652
(3R)-1,3-bis(4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 7121716
7-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol
CID 45135438
3-(4-bromophenyl)-1-phenyl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 4146719
3-[4-(difluoromethoxy)phenyl]-1-(4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide
CID 18776207
3-(4-bromophenyl)-1-(2,5-dimethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 4217302

Frequently Asked Questions

What is the IUPAC name of 7-(4-bromophenyl)-5-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide?
The IUPAC name of 7-(4-bromophenyl)-5-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide (CID 44788795) is 7-(4-bromophenyl)-5-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide.
What is the SMILES notation for 7-(4-bromophenyl)-5-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide?
The canonical SMILES for 7-(4-bromophenyl)-5-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide is OC1(c2ccccc2)CN(c2ccc(Br)cc2)C2=[N+]1CCS2.[Br-].
What is the InChIKey of 7-(4-bromophenyl)-5-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide?
The InChIKey is BXQRKHOKVRKRFX-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16BrN2OS.BrH/c18-14-6-8-15(9-7-14)19-12-17(21,13-4-2-1-3-5-13)20-10-11-22-16(19)20;/h1-9,21H,10-12H2;1H/q+1;/p-1.
What are the key properties of 7-(4-bromophenyl)-5-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide?
7-(4-bromophenyl)-5-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide has a molecular weight of 456.20 g/mol, XLogP of 0.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromophenyl)-5-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide is sourced from PubChem (CID 44788795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).