(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

C21H23N2O3S+ — CID 7031003

IUPAC(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
SMILESCc1ccccc1N1C[C@](O)(c2ccc3c(c2)OCCO3)[N+]2=C1SCCC2
InChIInChI=1S/C21H23N2O3S/c1-15-5-2-3-6-17(15)22-14-21(24,23-9-4-12-27-20(22)23)16-7-8-18-19(13-16)26-11-10-25-18/h2-3,5-8,13,24H,4,9-12,14H2,1H3/q+1/t21-/m0/s1
InChIKeyYKCIJODVIITZBI-NRFANRHFSA-N
MW383.49 g/mol
LogP2.94
Rot. Bonds2

About (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

(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 (PubChem CID 7031003) has the molecular formula C21H23N2O3S+ and a molecular weight of 383.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID7031003
Molecular FormulaC21H23N2O3S+
Molecular Weight383.49 g/mol
Exact Mass383.14
IUPAC Name(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
SMILESCc1ccccc1N1C[C@](O)(c2ccc3c(c2)OCCO3)[N+]2=C1SCCC2
InChIInChI=1S/C21H23N2O3S/c1-15-5-2-3-6-17(15)22-14-21(24,23-9-4-12-27-20(22)23)16-7-8-18-19(13-16)26-11-10-25-18/h2-3,5-8,13,24H,4,9-12,14H2,1H3/q+1/t21-/m0/s1
InChIKeyYKCIJODVIITZBI-NRFANRHFSA-N
XLogP2.94
TPSA44.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.94
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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Related Compounds

(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
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 5052910
(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 7031188
3-(3,4-dimethoxyphenyl)-1-(2-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 4146373
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)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 7031088
1-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 5113943
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
(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 7031062
(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 7031398
(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 7031399
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 4651910

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccccc1N1C[C@](O)(c2ccc3c(c2)OCCO3)[N+]2=C1SCCC2.
What is the InChIKey of (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?
The InChIKey is YKCIJODVIITZBI-NRFANRHFSA-N. The full InChI is InChI=1S/C21H23N2O3S/c1-15-5-2-3-6-17(15)22-14-21(24,23-9-4-12-27-20(22)23)16-7-8-18-19(13-16)26-11-10-25-18/h2-3,5-8,13,24H,4,9-12,14H2,1H3/q+1/t21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 383.49 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 7031003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).