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

C22H27N2O5S+ — CID 4217594

IUPAC1-(2,5-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESCOc1ccc(OC)c(N2CC(O)(c3ccc(OC)c(OC)c3)[N+]3=C2SCCC3)c1
InChIInChI=1S/C22H27N2O5S/c1-26-16-7-9-18(27-2)17(13-16)23-14-22(25,24-10-5-11-30-21(23)24)15-6-8-19(28-3)20(12-15)29-4/h6-9,12-13,25H,5,10-11,14H2,1-4H3/q+1
InChIKeyANMQFEYBCJIBQX-UHFFFAOYSA-N
MW431.53 g/mol
LogP2.89
Rot. Bonds6

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

1-(2,5-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (PubChem CID 4217594) has the molecular formula C22H27N2O5S+ and a molecular weight of 431.53 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
PubChem CID4217594
Molecular FormulaC22H27N2O5S+
Molecular Weight431.53 g/mol
Exact Mass431.16
IUPAC Name1-(2,5-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESCOc1ccc(OC)c(N2CC(O)(c3ccc(OC)c(OC)c3)[N+]3=C2SCCC3)c1
InChIInChI=1S/C22H27N2O5S/c1-26-16-7-9-18(27-2)17(13-16)23-14-22(25,24-10-5-11-30-21(23)24)15-6-8-19(28-3)20(12-15)29-4/h6-9,12-13,25H,5,10-11,14H2,1-4H3/q+1
InChIKeyANMQFEYBCJIBQX-UHFFFAOYSA-N
XLogP2.89
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1-(2,5-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (CID 4217594) is 1-(2,5-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is COc1ccc(OC)c(N2CC(O)(c3ccc(OC)c(OC)c3)[N+]3=C2SCCC3)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The InChIKey is ANMQFEYBCJIBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N2O5S/c1-26-16-7-9-18(27-2)17(13-16)23-14-22(25,24-10-5-11-30-21(23)24)15-6-8-19(28-3)20(12-15)29-4/h6-9,12-13,25H,5,10-11,14H2,1-4H3/q+1.
What are the key properties of 1-(2,5-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
1-(2,5-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol has a molecular weight of 431.53 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is sourced from PubChem (CID 4217594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).