1-phenyl-3-thiophen-2-yl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol

C16H17N2OS2+ — CID 5243099

IUPAC1-phenyl-3-thiophen-2-yl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESOC1(c2cccs2)CN(c2ccccc2)C2=[N+]1CCCS2
InChIInChI=1S/C16H17N2OS2/c19-16(14-8-4-10-20-14)12-17(13-6-2-1-3-7-13)15-18(16)9-5-11-21-15/h1-4,6-8,10,19H,5,9,11-12H2/q+1
InChIKeyGMJQELXQZIVLLT-UHFFFAOYSA-N
MW317.46 g/mol
LogP2.92
Rot. Bonds2

About 1-phenyl-3-thiophen-2-yl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol

1-phenyl-3-thiophen-2-yl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (PubChem CID 5243099) has the molecular formula C16H17N2OS2+ and a molecular weight of 317.46 g/mol. Its IUPAC name is 1-phenyl-3-thiophen-2-yl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol.

Molecular Properties

Compound Name1-phenyl-3-thiophen-2-yl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
PubChem CID5243099
Molecular FormulaC16H17N2OS2+
Molecular Weight317.46 g/mol
Exact Mass317.08
IUPAC Name1-phenyl-3-thiophen-2-yl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESOC1(c2cccs2)CN(c2ccccc2)C2=[N+]1CCCS2
InChIInChI=1S/C16H17N2OS2/c19-16(14-8-4-10-20-14)12-17(13-6-2-1-3-7-13)15-18(16)9-5-11-21-15/h1-4,6-8,10,19H,5,9,11-12H2/q+1
InChIKeyGMJQELXQZIVLLT-UHFFFAOYSA-N
XLogP2.92
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 52.92
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 1-phenyl-3-thiophen-2-yl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The IUPAC name of 1-phenyl-3-thiophen-2-yl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (CID 5243099) is 1-phenyl-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 1-phenyl-3-thiophen-2-yl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The canonical SMILES for 1-phenyl-3-thiophen-2-yl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is OC1(c2cccs2)CN(c2ccccc2)C2=[N+]1CCCS2.
What is the InChIKey of 1-phenyl-3-thiophen-2-yl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The InChIKey is GMJQELXQZIVLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N2OS2/c19-16(14-8-4-10-20-14)12-17(13-6-2-1-3-7-13)15-18(16)9-5-11-21-15/h1-4,6-8,10,19H,5,9,11-12H2/q+1.
What are the key properties of 1-phenyl-3-thiophen-2-yl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
1-phenyl-3-thiophen-2-yl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol has a molecular weight of 317.46 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-thiophen-2-yl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is sourced from PubChem (CID 5243099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).