7-(4-bromophenyl)-5-(4-methoxyphenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide

C18H16Br2N2OS — CID 12005867

IUPAC7-(4-bromophenyl)-5-(4-methoxyphenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide
SMILESCOc1ccc(-c2cn(-c3ccc(Br)cc3)c3[n+]2CCS3)cc1.[Br-]
InChIInChI=1S/C18H16BrN2OS.BrH/c1-22-16-8-2-13(3-9-16)17-12-21(18-20(17)10-11-23-18)15-6-4-14(19)5-7-15;/h2-9,12H,10-11H2,1H3;1H/q+1;/p-1
InChIKeyVKICHGHUWVOCCZ-UHFFFAOYSA-M
MW468.21 g/mol
LogP1.31
Rot. Bonds3

About 7-(4-bromophenyl)-5-(4-methoxyphenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide

7-(4-bromophenyl)-5-(4-methoxyphenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide (PubChem CID 12005867) has the molecular formula C18H16Br2N2OS and a molecular weight of 468.21 g/mol. Its IUPAC name is 7-(4-bromophenyl)-5-(4-methoxyphenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide.

Molecular Properties

Compound Name7-(4-bromophenyl)-5-(4-methoxyphenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide
PubChem CID12005867
Molecular FormulaC18H16Br2N2OS
Molecular Weight468.21 g/mol
Exact Mass465.94
IUPAC Name7-(4-bromophenyl)-5-(4-methoxyphenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide
SMILESCOc1ccc(-c2cn(-c3ccc(Br)cc3)c3[n+]2CCS3)cc1.[Br-]
InChIInChI=1S/C18H16BrN2OS.BrH/c1-22-16-8-2-13(3-9-16)17-12-21(18-20(17)10-11-23-18)15-6-4-14(19)5-7-15;/h2-9,12H,10-11H2,1H3;1H/q+1;/p-1
InChIKeyVKICHGHUWVOCCZ-UHFFFAOYSA-M
XLogP1.31
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.21
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(4-bromophenyl)-5-(4-methoxyphenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide?
The IUPAC name of 7-(4-bromophenyl)-5-(4-methoxyphenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide (CID 12005867) is 7-(4-bromophenyl)-5-(4-methoxyphenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide.
What is the SMILES notation for 7-(4-bromophenyl)-5-(4-methoxyphenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide?
The canonical SMILES for 7-(4-bromophenyl)-5-(4-methoxyphenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide is COc1ccc(-c2cn(-c3ccc(Br)cc3)c3[n+]2CCS3)cc1.[Br-].
What is the InChIKey of 7-(4-bromophenyl)-5-(4-methoxyphenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide?
The InChIKey is VKICHGHUWVOCCZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H16BrN2OS.BrH/c1-22-16-8-2-13(3-9-16)17-12-21(18-20(17)10-11-23-18)15-6-4-14(19)5-7-15;/h2-9,12H,10-11H2,1H3;1H/q+1;/p-1.
What are the key properties of 7-(4-bromophenyl)-5-(4-methoxyphenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide?
7-(4-bromophenyl)-5-(4-methoxyphenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide has a molecular weight of 468.21 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromophenyl)-5-(4-methoxyphenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide is sourced from PubChem (CID 12005867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).