1-benzyl-2-(4-ethoxyphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide

C21H23BrN2OS — CID 15504515

IUPAC1-benzyl-2-(4-ethoxyphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide
SMILESCCOc1ccc(-c2c[n+]3c(n2Cc2ccccc2)SCCC3)cc1.[Br-]
InChIInChI=1S/C21H23N2OS.BrH/c1-2-24-19-11-9-18(10-12-19)20-16-22-13-6-14-25-21(22)23(20)15-17-7-4-3-5-8-17;/h3-5,7-12,16H,2,6,13-15H2,1H3;1H/q+1;/p-1
InChIKeyFFQYYKCSFBOSGA-UHFFFAOYSA-M
MW431.40 g/mol
LogP1.39
Rot. Bonds5

About 1-benzyl-2-(4-ethoxyphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide

1-benzyl-2-(4-ethoxyphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide (PubChem CID 15504515) has the molecular formula C21H23BrN2OS and a molecular weight of 431.40 g/mol. Its IUPAC name is 1-benzyl-2-(4-ethoxyphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide.

Molecular Properties

Compound Name1-benzyl-2-(4-ethoxyphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide
PubChem CID15504515
Molecular FormulaC21H23BrN2OS
Molecular Weight431.40 g/mol
Exact Mass430.07
IUPAC Name1-benzyl-2-(4-ethoxyphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide
SMILESCCOc1ccc(-c2c[n+]3c(n2Cc2ccccc2)SCCC3)cc1.[Br-]
InChIInChI=1S/C21H23N2OS.BrH/c1-2-24-19-11-9-18(10-12-19)20-16-22-13-6-14-25-21(22)23(20)15-17-7-4-3-5-8-17;/h3-5,7-12,16H,2,6,13-15H2,1H3;1H/q+1;/p-1
InChIKeyFFQYYKCSFBOSGA-UHFFFAOYSA-M
XLogP1.39
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_A(8)', '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-benzyl-2-(4-ethoxyphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide?
The IUPAC name of 1-benzyl-2-(4-ethoxyphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide (CID 15504515) is 1-benzyl-2-(4-ethoxyphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide.
What is the SMILES notation for 1-benzyl-2-(4-ethoxyphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide?
The canonical SMILES for 1-benzyl-2-(4-ethoxyphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide is CCOc1ccc(-c2c[n+]3c(n2Cc2ccccc2)SCCC3)cc1.[Br-].
What is the InChIKey of 1-benzyl-2-(4-ethoxyphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide?
The InChIKey is FFQYYKCSFBOSGA-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H23N2OS.BrH/c1-2-24-19-11-9-18(10-12-19)20-16-22-13-6-14-25-21(22)23(20)15-17-7-4-3-5-8-17;/h3-5,7-12,16H,2,6,13-15H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-benzyl-2-(4-ethoxyphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide?
1-benzyl-2-(4-ethoxyphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide has a molecular weight of 431.40 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(4-ethoxyphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide is sourced from PubChem (CID 15504515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).