(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

C22H25N2O3S+ — CID 7095549

IUPAC(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
SMILESCc1cccc(N2C[C@@](O)(c3ccc4c(c3)OCCO4)[N+]3=C2SCCC3)c1C
InChIInChI=1S/C22H25N2O3S/c1-15-5-3-6-18(16(15)2)23-14-22(25,24-9-4-12-28-21(23)24)17-7-8-19-20(13-17)27-11-10-26-19/h3,5-8,13,25H,4,9-12,14H2,1-2H3/q+1/t22-/m1/s1
InChIKeyJYGDXYZIISFLST-JOCHJYFZSA-N
MW397.52 g/mol
LogP3.25
Rot. Bonds2

About (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

(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 (PubChem CID 7095549) has the molecular formula C22H25N2O3S+ and a molecular weight of 397.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID7095549
Molecular FormulaC22H25N2O3S+
Molecular Weight397.52 g/mol
Exact Mass397.16
IUPAC Name(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
SMILESCc1cccc(N2C[C@@](O)(c3ccc4c(c3)OCCO4)[N+]3=C2SCCC3)c1C
InChIInChI=1S/C22H25N2O3S/c1-15-5-3-6-18(16(15)2)23-14-22(25,24-9-4-12-28-21(23)24)17-7-8-19-20(13-17)27-11-10-26-19/h3,5-8,13,25H,4,9-12,14H2,1-2H3/q+1/t22-/m1/s1
InChIKeyJYGDXYZIISFLST-JOCHJYFZSA-N
XLogP3.25
TPSA44.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.25
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

(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
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-(2,3-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-(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-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
(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
(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
(3S)-1,3-bis(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 7066972

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cccc(N2C[C@@](O)(c3ccc4c(c3)OCCO4)[N+]3=C2SCCC3)c1C.
What is the InChIKey of (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?
The InChIKey is JYGDXYZIISFLST-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H25N2O3S/c1-15-5-3-6-18(16(15)2)23-14-22(25,24-9-4-12-28-21(23)24)17-7-8-19-20(13-17)27-11-10-26-19/h3,5-8,13,25H,4,9-12,14H2,1-2H3/q+1/t22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 397.52 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 7095549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).