1-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol

C20H20BrN2O3S+ — CID 5192192

IUPAC1-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESOC1(c2ccc3c(c2)OCCO3)CN(c2ccc(Br)cc2)C2=[N+]1CCCS2
InChIInChI=1S/C20H20BrN2O3S/c21-15-3-5-16(6-4-15)22-13-20(24,23-8-1-11-27-19(22)23)14-2-7-17-18(12-14)26-10-9-25-17/h2-7,12,24H,1,8-11,13H2/q+1
InChIKeyNHWSTUXNALXGNK-UHFFFAOYSA-N
MW448.36 g/mol
LogP3.39
Rot. Bonds2

About 1-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol

1-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (PubChem CID 5192192) has the molecular formula C20H20BrN2O3S+ and a molecular weight of 448.36 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
PubChem CID5192192
Molecular FormulaC20H20BrN2O3S+
Molecular Weight448.36 g/mol
Exact Mass447.04
IUPAC Name1-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESOC1(c2ccc3c(c2)OCCO3)CN(c2ccc(Br)cc2)C2=[N+]1CCCS2
InChIInChI=1S/C20H20BrN2O3S/c21-15-3-5-16(6-4-15)22-13-20(24,23-8-1-11-27-19(22)23)14-2-7-17-18(12-14)26-10-9-25-17/h2-7,12,24H,1,8-11,13H2/q+1
InChIKeyNHWSTUXNALXGNK-UHFFFAOYSA-N
XLogP3.39
TPSA44.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.36
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_imine_ium(2)', '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-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The IUPAC name of 1-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (CID 5192192) is 1-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol.
What is the SMILES notation for 1-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The canonical SMILES for 1-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is OC1(c2ccc3c(c2)OCCO3)CN(c2ccc(Br)cc2)C2=[N+]1CCCS2.
What is the InChIKey of 1-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The InChIKey is NHWSTUXNALXGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN2O3S/c21-15-3-5-16(6-4-15)22-13-20(24,23-8-1-11-27-19(22)23)14-2-7-17-18(12-14)26-10-9-25-17/h2-7,12,24H,1,8-11,13H2/q+1.
What are the key properties of 1-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
1-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol has a molecular weight of 448.36 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is sourced from PubChem (CID 5192192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).