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

C21H23N2OS+ — CID 4054746

IUPAC1-benzyl-2-(4-ethoxyphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium
SMILESCCOc1ccc(-c2c[n+]3c(n2Cc2ccccc2)SCCC3)cc1
InChIInChI=1S/C21H23N2OS/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/q+1
InChIKeyMXQFMGZSSPKBMT-UHFFFAOYSA-N
MW351.50 g/mol
LogP4.39
Rot. Bonds5

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

1-benzyl-2-(4-ethoxyphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium (PubChem CID 4054746) has the molecular formula C21H23N2OS+ and a molecular weight of 351.50 g/mol. Its IUPAC name is 1-benzyl-2-(4-ethoxyphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium.

Molecular Properties

Compound Name1-benzyl-2-(4-ethoxyphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium
PubChem CID4054746
Molecular FormulaC21H23N2OS+
Molecular Weight351.50 g/mol
Exact Mass351.15
IUPAC Name1-benzyl-2-(4-ethoxyphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium
SMILESCCOc1ccc(-c2c[n+]3c(n2Cc2ccccc2)SCCC3)cc1
InChIInChI=1S/C21H23N2OS/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/q+1
InChIKeyMXQFMGZSSPKBMT-UHFFFAOYSA-N
XLogP4.39
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 54.39
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?
The IUPAC name of 1-benzyl-2-(4-ethoxyphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium (CID 4054746) is 1-benzyl-2-(4-ethoxyphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium.
What is the SMILES notation for 1-benzyl-2-(4-ethoxyphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium?
The canonical SMILES for 1-benzyl-2-(4-ethoxyphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium is CCOc1ccc(-c2c[n+]3c(n2Cc2ccccc2)SCCC3)cc1.
What is the InChIKey of 1-benzyl-2-(4-ethoxyphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium?
The InChIKey is MXQFMGZSSPKBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N2OS/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/q+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?
1-benzyl-2-(4-ethoxyphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium has a molecular weight of 351.50 g/mol, XLogP of 4.39, 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 is sourced from PubChem (CID 4054746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).