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

C18H15Br2N2S+ — CID 21178831

IUPAC1,2-bis(4-bromophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium
SMILESBrc1ccc(-c2c[n+]3c(n2-c2ccc(Br)cc2)SCCC3)cc1
InChIInChI=1S/C18H15Br2N2S/c19-14-4-2-13(3-5-14)17-12-21-10-1-11-23-18(21)22(17)16-8-6-15(20)7-9-16/h2-9,12H,1,10-11H2/q+1
InChIKeyQEGCUWGLVOPWLA-UHFFFAOYSA-N
MW451.21 g/mol
LogP5.45
Rot. Bonds2

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

1,2-bis(4-bromophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium (PubChem CID 21178831) has the molecular formula C18H15Br2N2S+ and a molecular weight of 451.21 g/mol. Its IUPAC name is 1,2-bis(4-bromophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium.

Molecular Properties

Compound Name1,2-bis(4-bromophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium
PubChem CID21178831
Molecular FormulaC18H15Br2N2S+
Molecular Weight451.21 g/mol
Exact Mass448.93
IUPAC Name1,2-bis(4-bromophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium
SMILESBrc1ccc(-c2c[n+]3c(n2-c2ccc(Br)cc2)SCCC3)cc1
InChIInChI=1S/C18H15Br2N2S/c19-14-4-2-13(3-5-14)17-12-21-10-1-11-23-18(21)22(17)16-8-6-15(20)7-9-16/h2-9,12H,1,10-11H2/q+1
InChIKeyQEGCUWGLVOPWLA-UHFFFAOYSA-N
XLogP5.45
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.21
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1,2-bis(4-bromophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium?
The IUPAC name of 1,2-bis(4-bromophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium (CID 21178831) is 1,2-bis(4-bromophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium.
What is the SMILES notation for 1,2-bis(4-bromophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium?
The canonical SMILES for 1,2-bis(4-bromophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium is Brc1ccc(-c2c[n+]3c(n2-c2ccc(Br)cc2)SCCC3)cc1.
What is the InChIKey of 1,2-bis(4-bromophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium?
The InChIKey is QEGCUWGLVOPWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Br2N2S/c19-14-4-2-13(3-5-14)17-12-21-10-1-11-23-18(21)22(17)16-8-6-15(20)7-9-16/h2-9,12H,1,10-11H2/q+1.
What are the key properties of 1,2-bis(4-bromophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium?
1,2-bis(4-bromophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium has a molecular weight of 451.21 g/mol, XLogP of 5.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(4-bromophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium is sourced from PubChem (CID 21178831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).