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

C18H17BrN3O3S+ — CID 4068074

IUPAC1-(4-bromophenyl)-3-(4-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESO=[N+]([O-])c1ccc(C2(O)CN(c3ccc(Br)cc3)C3=[N+]2CCCS3)cc1
InChIInChI=1S/C18H17BrN3O3S/c19-14-4-8-15(9-5-14)20-12-18(23,21-10-1-11-26-17(20)21)13-2-6-16(7-3-13)22(24)25/h2-9,23H,1,10-12H2/q+1
InChIKeyJBSLUQIKROSKQN-UHFFFAOYSA-N
MW435.32 g/mol
LogP3.53
Rot. Bonds3

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

1-(4-bromophenyl)-3-(4-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (PubChem CID 4068074) has the molecular formula C18H17BrN3O3S+ and a molecular weight of 435.32 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(4-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(4-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
PubChem CID4068074
Molecular FormulaC18H17BrN3O3S+
Molecular Weight435.32 g/mol
Exact Mass434.02
IUPAC Name1-(4-bromophenyl)-3-(4-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESO=[N+]([O-])c1ccc(C2(O)CN(c3ccc(Br)cc3)C3=[N+]2CCCS3)cc1
InChIInChI=1S/C18H17BrN3O3S/c19-14-4-8-15(9-5-14)20-12-18(23,21-10-1-11-26-17(20)21)13-2-6-16(7-3-13)22(24)25/h2-9,23H,1,10-12H2/q+1
InChIKeyJBSLUQIKROSKQN-UHFFFAOYSA-N
XLogP3.53
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.32
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_imine_ium(2)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-methylphenyl)-3-(4-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide
CID 18553153
7-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol
CID 45135438
(3S)-1,3-bis(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 7066972
7-(4-bromophenyl)-5-phenyl-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol bromide
CID 44788795
(3R)-1,3-bis(4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 7121716
(3S)-1-(3-methylphenyl)-3-(3-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 7031018
1-(4-methoxyphenyl)-3-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 5162044
(3S)-3-(4-tert-butylphenyl)-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 2259372
3-(4-chlorophenyl)-1-(4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 5162047
3-(4-methoxyphenyl)-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 2873652
3-(4-chlorophenyl)-1-(4-ethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 3433459
1-(4-ethoxyphenyl)-3-(4-fluorophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide
CID 18553114

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(4-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The IUPAC name of 1-(4-bromophenyl)-3-(4-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (CID 4068074) is 1-(4-bromophenyl)-3-(4-nitrophenyl)-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-(4-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The canonical SMILES for 1-(4-bromophenyl)-3-(4-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is O=[N+]([O-])c1ccc(C2(O)CN(c3ccc(Br)cc3)C3=[N+]2CCCS3)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-(4-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The InChIKey is JBSLUQIKROSKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN3O3S/c19-14-4-8-15(9-5-14)20-12-18(23,21-10-1-11-26-17(20)21)13-2-6-16(7-3-13)22(24)25/h2-9,23H,1,10-12H2/q+1.
What are the key properties of 1-(4-bromophenyl)-3-(4-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
1-(4-bromophenyl)-3-(4-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol has a molecular weight of 435.32 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(4-nitrophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is sourced from PubChem (CID 4068074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).