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

C19H20FN2OS+ — CID 2345228

IUPAC(2S)-2-(4-fluorophenyl)-1-(2-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol
SMILESCc1ccccc1N1C2=[N+](CCCS2)C[C@@]1(O)c1ccc(F)cc1
InChIInChI=1S/C19H20FN2OS/c1-14-5-2-3-6-17(14)22-18-21(11-4-12-24-18)13-19(22,23)15-7-9-16(20)10-8-15/h2-3,5-10,23H,4,11-13H2,1H3/q+1/t19-/m1/s1
InChIKeyHTJOXBZLFXWOEU-LJQANCHMSA-N
MW343.45 g/mol
LogP3.30
Rot. Bonds2

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

(2S)-2-(4-fluorophenyl)-1-(2-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol (PubChem CID 2345228) has the molecular formula C19H20FN2OS+ and a molecular weight of 343.45 g/mol. Its IUPAC name is (2S)-2-(4-fluorophenyl)-1-(2-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol.

Molecular Properties

Compound Name(2S)-2-(4-fluorophenyl)-1-(2-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol
PubChem CID2345228
Molecular FormulaC19H20FN2OS+
Molecular Weight343.45 g/mol
Exact Mass343.13
IUPAC Name(2S)-2-(4-fluorophenyl)-1-(2-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol
SMILESCc1ccccc1N1C2=[N+](CCCS2)C[C@@]1(O)c1ccc(F)cc1
InChIInChI=1S/C19H20FN2OS/c1-14-5-2-3-6-17(14)22-18-21(11-4-12-24-18)13-19(22,23)15-7-9-16(20)10-8-15/h2-3,5-10,23H,4,11-13H2,1H3/q+1/t19-/m1/s1
InChIKeyHTJOXBZLFXWOEU-LJQANCHMSA-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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-fluorophenyl)-1-(2-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol?
The IUPAC name of (2S)-2-(4-fluorophenyl)-1-(2-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol (CID 2345228) is (2S)-2-(4-fluorophenyl)-1-(2-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol.
What is the SMILES notation for (2S)-2-(4-fluorophenyl)-1-(2-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol?
The canonical SMILES for (2S)-2-(4-fluorophenyl)-1-(2-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol is Cc1ccccc1N1C2=[N+](CCCS2)C[C@@]1(O)c1ccc(F)cc1.
What is the InChIKey of (2S)-2-(4-fluorophenyl)-1-(2-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol?
The InChIKey is HTJOXBZLFXWOEU-LJQANCHMSA-N. The full InChI is InChI=1S/C19H20FN2OS/c1-14-5-2-3-6-17(14)22-18-21(11-4-12-24-18)13-19(22,23)15-7-9-16(20)10-8-15/h2-3,5-10,23H,4,11-13H2,1H3/q+1/t19-/m1/s1.
What are the key properties of (2S)-2-(4-fluorophenyl)-1-(2-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol?
(2S)-2-(4-fluorophenyl)-1-(2-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-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 (2S)-2-(4-fluorophenyl)-1-(2-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol is sourced from PubChem (CID 2345228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).