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

C19H20FN2OS+ — CID 4151471

IUPAC3-(4-fluorophenyl)-1-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESCc1ccc(N2CC(O)(c3ccc(F)cc3)[N+]3=C2SCCC3)cc1
InChIInChI=1S/C19H20FN2OS/c1-14-3-9-17(10-4-14)21-13-19(23,15-5-7-16(20)8-6-15)22-11-2-12-24-18(21)22/h3-10,23H,2,11-13H2,1H3/q+1
InChIKeyAUUCPZJZXVDVKV-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.30
Rot. Bonds2

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

3-(4-fluorophenyl)-1-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (PubChem CID 4151471) has the molecular formula C19H20FN2OS+ and a molecular weight of 343.45 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
PubChem CID4151471
Molecular FormulaC19H20FN2OS+
Molecular Weight343.45 g/mol
Exact Mass343.13
IUPAC Name3-(4-fluorophenyl)-1-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESCc1ccc(N2CC(O)(c3ccc(F)cc3)[N+]3=C2SCCC3)cc1
InChIInChI=1S/C19H20FN2OS/c1-14-3-9-17(10-4-14)21-13-19(23,15-5-7-16(20)8-6-15)22-11-2-12-24-18(21)22/h3-10,23H,2,11-13H2,1H3/q+1
InChIKeyAUUCPZJZXVDVKV-UHFFFAOYSA-N
XLogP3.30
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-fluorophenyl)-1-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The IUPAC name of 3-(4-fluorophenyl)-1-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (CID 4151471) is 3-(4-fluorophenyl)-1-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol.
What is the SMILES notation for 3-(4-fluorophenyl)-1-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The canonical SMILES for 3-(4-fluorophenyl)-1-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is Cc1ccc(N2CC(O)(c3ccc(F)cc3)[N+]3=C2SCCC3)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-1-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The InChIKey is AUUCPZJZXVDVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN2OS/c1-14-3-9-17(10-4-14)21-13-19(23,15-5-7-16(20)8-6-15)22-11-2-12-24-18(21)22/h3-10,23H,2,11-13H2,1H3/q+1.
What are the key properties of 3-(4-fluorophenyl)-1-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
3-(4-fluorophenyl)-1-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol has a molecular weight of 343.45 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is sourced from PubChem (CID 4151471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).