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

C20H21N2O3S+ — CID 980176

IUPAC(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenyl-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol
SMILESO[C@]1(c2ccc3c(c2)OCCO3)C[N+]2=C(SCCC2)N1c1ccccc1
InChIInChI=1S/C20H21N2O3S/c23-20(15-7-8-17-18(13-15)25-11-10-24-17)14-21-9-4-12-26-19(21)22(20)16-5-2-1-3-6-16/h1-3,5-8,13,23H,4,9-12,14H2/q+1/t20-/m0/s1
InChIKeyGEAKLJKMRKXCFE-FQEVSTJZSA-N
MW369.47 g/mol
LogP2.63
Rot. Bonds2

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

(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenyl-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol (PubChem CID 980176) has the molecular formula C20H21N2O3S+ and a molecular weight of 369.47 g/mol. Its IUPAC name is (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenyl-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol.

Molecular Properties

Compound Name(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenyl-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol
PubChem CID980176
Molecular FormulaC20H21N2O3S+
Molecular Weight369.47 g/mol
Exact Mass369.13
IUPAC Name(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenyl-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol
SMILESO[C@]1(c2ccc3c(c2)OCCO3)C[N+]2=C(SCCC2)N1c1ccccc1
InChIInChI=1S/C20H21N2O3S/c23-20(15-7-8-17-18(13-15)25-11-10-24-17)14-21-9-4-12-26-19(21)22(20)16-5-2-1-3-6-16/h1-3,5-8,13,23H,4,9-12,14H2/q+1/t20-/m0/s1
InChIKeyGEAKLJKMRKXCFE-FQEVSTJZSA-N
XLogP2.63
TPSA44.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-tert-butylphenyl)-2-phenyl-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol
CID 5139971
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 25273759
(2R)-2-[2-(difluoromethoxy)phenyl]-1-phenyl-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol
CID 40598309
(2S)-2-(4-fluorophenyl)-1-(2-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol
CID 2345228
(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 7031003
1-(4-bromophenyl)-2-(4-methoxyphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol;hydrobromide
CID 126956895
(2R)-2-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 25273798
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 3636567
(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,3-dimethylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 7095549
(2R)-1-(2-methylphenyl)-2-(3-nitrophenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol
CID 2345232
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenyl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide
CID 18553169
(2S)-1-(2-methoxy-5-methylphenyl)-2-(4-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol
CID 2342114

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenyl-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol?
The IUPAC name of (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenyl-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol (CID 980176) is (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenyl-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol.
What is the SMILES notation for (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenyl-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol?
The canonical SMILES for (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenyl-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol is O[C@]1(c2ccc3c(c2)OCCO3)C[N+]2=C(SCCC2)N1c1ccccc1.
What is the InChIKey of (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenyl-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol?
The InChIKey is GEAKLJKMRKXCFE-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H21N2O3S/c23-20(15-7-8-17-18(13-15)25-11-10-24-17)14-21-9-4-12-26-19(21)22(20)16-5-2-1-3-6-16/h1-3,5-8,13,23H,4,9-12,14H2/q+1/t20-/m0/s1.
What are the key properties of (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenyl-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol?
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenyl-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol has a molecular weight of 369.47 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenyl-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol is sourced from PubChem (CID 980176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).