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

C19H21BrN2OS — CID 12005930

IUPAC7-(2-methylphenyl)-5-(4-methylphenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide
SMILESCc1ccc(C2(O)CN(c3ccccc3C)C3=[N+]2CCS3)cc1.[Br-]
InChIInChI=1S/C19H21N2OS.BrH/c1-14-7-9-16(10-8-14)19(22)13-20(18-21(19)11-12-23-18)17-6-4-3-5-15(17)2;/h3-10,22H,11-13H2,1-2H3;1H/q+1;/p-1
InChIKeyWBEXCYYJHVDMQZ-UHFFFAOYSA-M
MW405.36 g/mol
LogP0.09
Rot. Bonds2

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

7-(2-methylphenyl)-5-(4-methylphenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide (PubChem CID 12005930) has the molecular formula C19H21BrN2OS and a molecular weight of 405.36 g/mol. Its IUPAC name is 7-(2-methylphenyl)-5-(4-methylphenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide.

Molecular Properties

Compound Name7-(2-methylphenyl)-5-(4-methylphenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide
PubChem CID12005930
Molecular FormulaC19H21BrN2OS
Molecular Weight405.36 g/mol
Exact Mass404.06
IUPAC Name7-(2-methylphenyl)-5-(4-methylphenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide
SMILESCc1ccc(C2(O)CN(c3ccccc3C)C3=[N+]2CCS3)cc1.[Br-]
InChIInChI=1S/C19H21N2OS.BrH/c1-14-7-9-16(10-8-14)19(22)13-20(18-21(19)11-12-23-18)17-6-4-3-5-15(17)2;/h3-10,22H,11-13H2,1-2H3;1H/q+1;/p-1
InChIKeyWBEXCYYJHVDMQZ-UHFFFAOYSA-M
XLogP0.09
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 ≤ 50.09
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 7-(2-methylphenyl)-5-(4-methylphenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide?
The IUPAC name of 7-(2-methylphenyl)-5-(4-methylphenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide (CID 12005930) is 7-(2-methylphenyl)-5-(4-methylphenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide.
What is the SMILES notation for 7-(2-methylphenyl)-5-(4-methylphenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide?
The canonical SMILES for 7-(2-methylphenyl)-5-(4-methylphenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide is Cc1ccc(C2(O)CN(c3ccccc3C)C3=[N+]2CCS3)cc1.[Br-].
What is the InChIKey of 7-(2-methylphenyl)-5-(4-methylphenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide?
The InChIKey is WBEXCYYJHVDMQZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H21N2OS.BrH/c1-14-7-9-16(10-8-14)19(22)13-20(18-21(19)11-12-23-18)17-6-4-3-5-15(17)2;/h3-10,22H,11-13H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 7-(2-methylphenyl)-5-(4-methylphenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide?
7-(2-methylphenyl)-5-(4-methylphenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide has a molecular weight of 405.36 g/mol, XLogP of 0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methylphenyl)-5-(4-methylphenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide is sourced from PubChem (CID 12005930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).