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

C18H21N2OS2+ — CID 5013117

IUPAC1-(2,5-dimethylphenyl)-3-thiophen-2-yl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESCc1ccc(C)c(N2CC(O)(c3cccs3)[N+]3=C2SCCC3)c1
InChIInChI=1S/C18H21N2OS2/c1-13-6-7-14(2)15(11-13)19-12-18(21,16-5-3-9-22-16)20-8-4-10-23-17(19)20/h3,5-7,9,11,21H,4,8,10,12H2,1-2H3/q+1
InChIKeySYPJKWPWYGKKBZ-UHFFFAOYSA-N
MW345.51 g/mol
LogP3.54
Rot. Bonds2

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

1-(2,5-dimethylphenyl)-3-thiophen-2-yl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (PubChem CID 5013117) has the molecular formula C18H21N2OS2+ and a molecular weight of 345.51 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-thiophen-2-yl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-thiophen-2-yl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
PubChem CID5013117
Molecular FormulaC18H21N2OS2+
Molecular Weight345.51 g/mol
Exact Mass345.11
IUPAC Name1-(2,5-dimethylphenyl)-3-thiophen-2-yl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESCc1ccc(C)c(N2CC(O)(c3cccs3)[N+]3=C2SCCC3)c1
InChIInChI=1S/C18H21N2OS2/c1-13-6-7-14(2)15(11-13)19-12-18(21,16-5-3-9-22-16)20-8-4-10-23-17(19)20/h3,5-7,9,11,21H,4,8,10,12H2,1-2H3/q+1
InChIKeySYPJKWPWYGKKBZ-UHFFFAOYSA-N
XLogP3.54
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 53.54
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-(2,5-dimethylphenyl)-3-thiophen-2-yl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-thiophen-2-yl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (CID 5013117) is 1-(2,5-dimethylphenyl)-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-(2,5-dimethylphenyl)-3-thiophen-2-yl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-thiophen-2-yl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is Cc1ccc(C)c(N2CC(O)(c3cccs3)[N+]3=C2SCCC3)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-thiophen-2-yl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The InChIKey is SYPJKWPWYGKKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N2OS2/c1-13-6-7-14(2)15(11-13)19-12-18(21,16-5-3-9-22-16)20-8-4-10-23-17(19)20/h3,5-7,9,11,21H,4,8,10,12H2,1-2H3/q+1.
What are the key properties of 1-(2,5-dimethylphenyl)-3-thiophen-2-yl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
1-(2,5-dimethylphenyl)-3-thiophen-2-yl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol has a molecular weight of 345.51 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-thiophen-2-yl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is sourced from PubChem (CID 5013117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).