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

C19H20FN2OS+ — CID 4691141

IUPAC1-benzyl-2-(4-fluorophenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol
SMILESOC1(c2ccc(F)cc2)C[N+]2=C(SCCC2)N1Cc1ccccc1
InChIInChI=1S/C19H20FN2OS/c20-17-9-7-16(8-10-17)19(23)14-21-11-4-12-24-18(21)22(19)13-15-5-2-1-3-6-15/h1-3,5-10,23H,4,11-14H2/q+1
InChIKeyINRRFHYQVISBNN-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.99
Rot. Bonds3

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

1-benzyl-2-(4-fluorophenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol (PubChem CID 4691141) has the molecular formula C19H20FN2OS+ and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-benzyl-2-(4-fluorophenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol.

Molecular Properties

Compound Name1-benzyl-2-(4-fluorophenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol
PubChem CID4691141
Molecular FormulaC19H20FN2OS+
Molecular Weight343.45 g/mol
Exact Mass343.13
IUPAC Name1-benzyl-2-(4-fluorophenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol
SMILESOC1(c2ccc(F)cc2)C[N+]2=C(SCCC2)N1Cc1ccccc1
InChIInChI=1S/C19H20FN2OS/c20-17-9-7-16(8-10-17)19(23)14-21-11-4-12-24-18(21)22(19)13-15-5-2-1-3-6-15/h1-3,5-10,23H,4,11-14H2/q+1
InChIKeyINRRFHYQVISBNN-UHFFFAOYSA-N
XLogP2.99
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.99
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 1-benzyl-2-(4-fluorophenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol?
The IUPAC name of 1-benzyl-2-(4-fluorophenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol (CID 4691141) is 1-benzyl-2-(4-fluorophenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol.
What is the SMILES notation for 1-benzyl-2-(4-fluorophenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol?
The canonical SMILES for 1-benzyl-2-(4-fluorophenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol is OC1(c2ccc(F)cc2)C[N+]2=C(SCCC2)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-(4-fluorophenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol?
The InChIKey is INRRFHYQVISBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN2OS/c20-17-9-7-16(8-10-17)19(23)14-21-11-4-12-24-18(21)22(19)13-15-5-2-1-3-6-15/h1-3,5-10,23H,4,11-14H2/q+1.
What are the key properties of 1-benzyl-2-(4-fluorophenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol?
1-benzyl-2-(4-fluorophenyl)-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 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(4-fluorophenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol is sourced from PubChem (CID 4691141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).