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

C21H24FN2O4S+ — CID 4217595

IUPAC1-(2,5-dimethoxyphenyl)-3-(2-fluoro-4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESCOc1ccc(C2(O)CN(c3cc(OC)ccc3OC)C3=[N+]2CCCS3)c(F)c1
InChIInChI=1S/C21H24FN2O4S/c1-26-14-5-7-16(17(22)11-14)21(25)13-23(20-24(21)9-4-10-29-20)18-12-15(27-2)6-8-19(18)28-3/h5-8,11-12,25H,4,9-10,13H2,1-3H3/q+1
InChIKeySNXZWCPMJJQPDJ-UHFFFAOYSA-N
MW419.50 g/mol
LogP3.02
Rot. Bonds5

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

1-(2,5-dimethoxyphenyl)-3-(2-fluoro-4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (PubChem CID 4217595) has the molecular formula C21H24FN2O4S+ and a molecular weight of 419.50 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-3-(2-fluoro-4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-3-(2-fluoro-4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
PubChem CID4217595
Molecular FormulaC21H24FN2O4S+
Molecular Weight419.50 g/mol
Exact Mass419.14
IUPAC Name1-(2,5-dimethoxyphenyl)-3-(2-fluoro-4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESCOc1ccc(C2(O)CN(c3cc(OC)ccc3OC)C3=[N+]2CCCS3)c(F)c1
InChIInChI=1S/C21H24FN2O4S/c1-26-14-5-7-16(17(22)11-14)21(25)13-23(20-24(21)9-4-10-29-20)18-12-15(27-2)6-8-19(18)28-3/h5-8,11-12,25H,4,9-10,13H2,1-3H3/q+1
InChIKeySNXZWCPMJJQPDJ-UHFFFAOYSA-N
XLogP3.02
TPSA54.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.02
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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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-3-(2-fluoro-4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-3-(2-fluoro-4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (CID 4217595) is 1-(2,5-dimethoxyphenyl)-3-(2-fluoro-4-methoxyphenyl)-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-(2-fluoro-4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-3-(2-fluoro-4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is COc1ccc(C2(O)CN(c3cc(OC)ccc3OC)C3=[N+]2CCCS3)c(F)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-3-(2-fluoro-4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The InChIKey is SNXZWCPMJJQPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN2O4S/c1-26-14-5-7-16(17(22)11-14)21(25)13-23(20-24(21)9-4-10-29-20)18-12-15(27-2)6-8-19(18)28-3/h5-8,11-12,25H,4,9-10,13H2,1-3H3/q+1.
What are the key properties of 1-(2,5-dimethoxyphenyl)-3-(2-fluoro-4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
1-(2,5-dimethoxyphenyl)-3-(2-fluoro-4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol has a molecular weight of 419.50 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-3-(2-fluoro-4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is sourced from PubChem (CID 4217595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).