1,3-diphenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide

C18H17BrN2S — CID 15504505

IUPAC1,3-diphenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide
SMILES[Br-].c1ccc(-c2cn(-c3ccccc3)c3[n+]2CCCS3)cc1
InChIInChI=1S/C18H17N2S.BrH/c1-3-8-15(9-4-1)17-14-20(16-10-5-2-6-11-16)18-19(17)12-7-13-21-18;/h1-6,8-11,14H,7,12-13H2;1H/q+1;/p-1
InChIKeyRJFXLGKMQCQTIV-UHFFFAOYSA-M
MW373.32 g/mol
LogP0.93
Rot. Bonds2

About 1,3-diphenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide

1,3-diphenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide (PubChem CID 15504505) has the molecular formula C18H17BrN2S and a molecular weight of 373.32 g/mol. Its IUPAC name is 1,3-diphenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide.

Molecular Properties

Compound Name1,3-diphenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide
PubChem CID15504505
Molecular FormulaC18H17BrN2S
Molecular Weight373.32 g/mol
Exact Mass372.03
IUPAC Name1,3-diphenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide
SMILES[Br-].c1ccc(-c2cn(-c3ccccc3)c3[n+]2CCCS3)cc1
InChIInChI=1S/C18H17N2S.BrH/c1-3-8-15(9-4-1)17-14-20(16-10-5-2-6-11-16)18-19(17)12-7-13-21-18;/h1-6,8-11,14H,7,12-13H2;1H/q+1;/p-1
InChIKeyRJFXLGKMQCQTIV-UHFFFAOYSA-M
XLogP0.93
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 50.93
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 1,3-diphenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide?
The IUPAC name of 1,3-diphenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide (CID 15504505) is 1,3-diphenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide.
What is the SMILES notation for 1,3-diphenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide?
The canonical SMILES for 1,3-diphenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide is [Br-].c1ccc(-c2cn(-c3ccccc3)c3[n+]2CCCS3)cc1.
What is the InChIKey of 1,3-diphenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide?
The InChIKey is RJFXLGKMQCQTIV-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H17N2S.BrH/c1-3-8-15(9-4-1)17-14-20(16-10-5-2-6-11-16)18-19(17)12-7-13-21-18;/h1-6,8-11,14H,7,12-13H2;1H/q+1;/p-1.
What are the key properties of 1,3-diphenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide?
1,3-diphenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide has a molecular weight of 373.32 g/mol, XLogP of 0.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diphenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide is sourced from PubChem (CID 15504505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).