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

C21H25N2O3S+ — CID 4146373

IUPAC3-(3,4-dimethoxyphenyl)-1-(2-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESCOc1ccc(C2(O)CN(c3ccccc3C)C3=[N+]2CCCS3)cc1OC
InChIInChI=1S/C21H25N2O3S/c1-15-7-4-5-8-17(15)22-14-21(24,23-11-6-12-27-20(22)23)16-9-10-18(25-2)19(13-16)26-3/h4-5,7-10,13,24H,6,11-12,14H2,1-3H3/q+1
InChIKeyZWMQTVKWERPDMV-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.18
Rot. Bonds4

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

3-(3,4-dimethoxyphenyl)-1-(2-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (PubChem CID 4146373) has the molecular formula C21H25N2O3S+ and a molecular weight of 385.51 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-(2-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1-(2-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
PubChem CID4146373
Molecular FormulaC21H25N2O3S+
Molecular Weight385.51 g/mol
Exact Mass385.16
IUPAC Name3-(3,4-dimethoxyphenyl)-1-(2-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESCOc1ccc(C2(O)CN(c3ccccc3C)C3=[N+]2CCCS3)cc1OC
InChIInChI=1S/C21H25N2O3S/c1-15-7-4-5-8-17(15)22-14-21(24,23-11-6-12-27-20(22)23)16-9-10-18(25-2)19(13-16)26-3/h4-5,7-10,13,24H,6,11-12,14H2,1-3H3/q+1
InChIKeyZWMQTVKWERPDMV-UHFFFAOYSA-N
XLogP3.18
TPSA44.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.18
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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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1-(2-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-(2-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (CID 4146373) is 3-(3,4-dimethoxyphenyl)-1-(2-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1-(2-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-(2-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is COc1ccc(C2(O)CN(c3ccccc3C)C3=[N+]2CCCS3)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1-(2-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The InChIKey is ZWMQTVKWERPDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N2O3S/c1-15-7-4-5-8-17(15)22-14-21(24,23-11-6-12-27-20(22)23)16-9-10-18(25-2)19(13-16)26-3/h4-5,7-10,13,24H,6,11-12,14H2,1-3H3/q+1.
What are the key properties of 3-(3,4-dimethoxyphenyl)-1-(2-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
3-(3,4-dimethoxyphenyl)-1-(2-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol has a molecular weight of 385.51 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-1-(2-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is sourced from PubChem (CID 4146373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).