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

C20H21N2OS+ — CID 4651823

IUPAC1-benzyl-2-(4-methoxyphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium
SMILESCOc1ccc(-c2c[n+]3c(n2Cc2ccccc2)SCCC3)cc1
InChIInChI=1S/C20H21N2OS/c1-23-18-10-8-17(9-11-18)19-15-21-12-5-13-24-20(21)22(19)14-16-6-3-2-4-7-16/h2-4,6-11,15H,5,12-14H2,1H3/q+1
InChIKeyFLZNIQYNWMEHMX-UHFFFAOYSA-N
MW337.47 g/mol
LogP4.00
Rot. Bonds4

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

1-benzyl-2-(4-methoxyphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium (PubChem CID 4651823) has the molecular formula C20H21N2OS+ and a molecular weight of 337.47 g/mol. Its IUPAC name is 1-benzyl-2-(4-methoxyphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium.

Molecular Properties

Compound Name1-benzyl-2-(4-methoxyphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium
PubChem CID4651823
Molecular FormulaC20H21N2OS+
Molecular Weight337.47 g/mol
Exact Mass337.14
IUPAC Name1-benzyl-2-(4-methoxyphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium
SMILESCOc1ccc(-c2c[n+]3c(n2Cc2ccccc2)SCCC3)cc1
InChIInChI=1S/C20H21N2OS/c1-23-18-10-8-17(9-11-18)19-15-21-12-5-13-24-20(21)22(19)14-16-6-3-2-4-7-16/h2-4,6-11,15H,5,12-14H2,1H3/q+1
InChIKeyFLZNIQYNWMEHMX-UHFFFAOYSA-N
XLogP4.00
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 54.00
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-methoxyphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium?
The IUPAC name of 1-benzyl-2-(4-methoxyphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium (CID 4651823) is 1-benzyl-2-(4-methoxyphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium.
What is the SMILES notation for 1-benzyl-2-(4-methoxyphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium?
The canonical SMILES for 1-benzyl-2-(4-methoxyphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium is COc1ccc(-c2c[n+]3c(n2Cc2ccccc2)SCCC3)cc1.
What is the InChIKey of 1-benzyl-2-(4-methoxyphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium?
The InChIKey is FLZNIQYNWMEHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N2OS/c1-23-18-10-8-17(9-11-18)19-15-21-12-5-13-24-20(21)22(19)14-16-6-3-2-4-7-16/h2-4,6-11,15H,5,12-14H2,1H3/q+1.
What are the key properties of 1-benzyl-2-(4-methoxyphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium?
1-benzyl-2-(4-methoxyphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium has a molecular weight of 337.47 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(4-methoxyphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium is sourced from PubChem (CID 4651823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).