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

C17H19N2OS2+ — CID 6952171

IUPAC(3R)-1-(3-methylphenyl)-3-thiophen-2-yl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESCc1cccc(N2C[C@@](O)(c3cccs3)[N+]3=C2SCCC3)c1
InChIInChI=1S/C17H19N2OS2/c1-13-5-2-6-14(11-13)18-12-17(20,15-7-3-9-21-15)19-8-4-10-22-16(18)19/h2-3,5-7,9,11,20H,4,8,10,12H2,1H3/q+1/t17-/m1/s1
InChIKeyOZRQEVVJJMSTTH-QGZVFWFLSA-N
MW331.49 g/mol
LogP3.23
Rot. Bonds2

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

(3R)-1-(3-methylphenyl)-3-thiophen-2-yl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (PubChem CID 6952171) has the molecular formula C17H19N2OS2+ and a molecular weight of 331.49 g/mol. Its IUPAC name is (3R)-1-(3-methylphenyl)-3-thiophen-2-yl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol.

Molecular Properties

Compound Name(3R)-1-(3-methylphenyl)-3-thiophen-2-yl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
PubChem CID6952171
Molecular FormulaC17H19N2OS2+
Molecular Weight331.49 g/mol
Exact Mass331.09
IUPAC Name(3R)-1-(3-methylphenyl)-3-thiophen-2-yl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESCc1cccc(N2C[C@@](O)(c3cccs3)[N+]3=C2SCCC3)c1
InChIInChI=1S/C17H19N2OS2/c1-13-5-2-6-14(11-13)18-12-17(20,15-7-3-9-21-15)19-8-4-10-22-16(18)19/h2-3,5-7,9,11,20H,4,8,10,12H2,1H3/q+1/t17-/m1/s1
InChIKeyOZRQEVVJJMSTTH-QGZVFWFLSA-N
XLogP3.23
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (3R)-1-(3-methylphenyl)-3-thiophen-2-yl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The IUPAC name of (3R)-1-(3-methylphenyl)-3-thiophen-2-yl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (CID 6952171) is (3R)-1-(3-methylphenyl)-3-thiophen-2-yl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol.
What is the SMILES notation for (3R)-1-(3-methylphenyl)-3-thiophen-2-yl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The canonical SMILES for (3R)-1-(3-methylphenyl)-3-thiophen-2-yl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is Cc1cccc(N2C[C@@](O)(c3cccs3)[N+]3=C2SCCC3)c1.
What is the InChIKey of (3R)-1-(3-methylphenyl)-3-thiophen-2-yl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The InChIKey is OZRQEVVJJMSTTH-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H19N2OS2/c1-13-5-2-6-14(11-13)18-12-17(20,15-7-3-9-21-15)19-8-4-10-22-16(18)19/h2-3,5-7,9,11,20H,4,8,10,12H2,1H3/q+1/t17-/m1/s1.
What are the key properties of (3R)-1-(3-methylphenyl)-3-thiophen-2-yl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
(3R)-1-(3-methylphenyl)-3-thiophen-2-yl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol has a molecular weight of 331.49 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(3-methylphenyl)-3-thiophen-2-yl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is sourced from PubChem (CID 6952171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).