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

C21H23N2O4S+ — CID 3636567

IUPAC3-(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
SMILESCOc1ccc(N2CC(O)(c3ccc4c(c3)OCCO4)[N+]3=C2SCCC3)cc1
InChIInChI=1S/C21H23N2O4S/c1-25-17-6-4-16(5-7-17)22-14-21(24,23-9-2-12-28-20(22)23)15-3-8-18-19(13-15)27-11-10-26-18/h3-8,13,24H,2,9-12,14H2,1H3/q+1
InChIKeyZFHQHWJHXFBHNC-UHFFFAOYSA-N
MW399.49 g/mol
LogP2.64
Rot. Bonds3

About 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

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 (PubChem CID 3636567) has the molecular formula C21H23N2O4S+ and a molecular weight of 399.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID3636567
Molecular FormulaC21H23N2O4S+
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC Name3-(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
SMILESCOc1ccc(N2CC(O)(c3ccc4c(c3)OCCO4)[N+]3=C2SCCC3)cc1
InChIInChI=1S/C21H23N2O4S/c1-25-17-6-4-16(5-7-17)22-14-21(24,23-9-2-12-28-20(22)23)15-3-8-18-19(13-15)27-11-10-26-18/h3-8,13,24H,2,9-12,14H2,1H3/q+1
InChIKeyZFHQHWJHXFBHNC-UHFFFAOYSA-N
XLogP2.64
TPSA54.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-1,3-bis(4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 7121716
1-(4-methoxyphenyl)-3-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 5162044
3-(4-chlorophenyl)-1-(4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 5162047
(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-(4-methoxyphenyl)-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 2873652
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)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 7095549
5,7-bis(4-methoxyphenyl)-3,6-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium-5-ol
CID 45135617
3-[4-(difluoromethoxy)phenyl]-1-(4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide
CID 18776207
(3S)-1,3-bis(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 7066972
(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-ethoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 7031371
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(N2CC(O)(c3ccc4c(c3)OCCO4)[N+]3=C2SCCC3)cc1.
What is the InChIKey of 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?
The InChIKey is ZFHQHWJHXFBHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N2O4S/c1-25-17-6-4-16(5-7-17)22-14-21(24,23-9-2-12-28-20(22)23)15-3-8-18-19(13-15)27-11-10-26-18/h3-8,13,24H,2,9-12,14H2,1H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 399.49 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3636567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).