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

C21H25N2OS+ — CID 7066978

IUPAC(3S)-1-(2,3-dimethylphenyl)-3-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESCc1ccc([C@]2(O)CN(c3cccc(C)c3C)C3=[N+]2CCCS3)cc1
InChIInChI=1S/C21H25N2OS/c1-15-8-10-18(11-9-15)21(24)14-22(20-23(21)12-5-13-25-20)19-7-4-6-16(2)17(19)3/h4,6-11,24H,5,12-14H2,1-3H3/q+1/t21-/m1/s1
InChIKeyWYWSUPMZUZXHEX-OAQYLSRUSA-N
MW353.51 g/mol
LogP3.78
Rot. Bonds2

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

(3S)-1-(2,3-dimethylphenyl)-3-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (PubChem CID 7066978) has the molecular formula C21H25N2OS+ and a molecular weight of 353.51 g/mol. Its IUPAC name is (3S)-1-(2,3-dimethylphenyl)-3-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol.

Molecular Properties

Compound Name(3S)-1-(2,3-dimethylphenyl)-3-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
PubChem CID7066978
Molecular FormulaC21H25N2OS+
Molecular Weight353.51 g/mol
Exact Mass353.17
IUPAC Name(3S)-1-(2,3-dimethylphenyl)-3-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESCc1ccc([C@]2(O)CN(c3cccc(C)c3C)C3=[N+]2CCCS3)cc1
InChIInChI=1S/C21H25N2OS/c1-15-8-10-18(11-9-15)21(24)14-22(20-23(21)12-5-13-25-20)19-7-4-6-16(2)17(19)3/h4,6-11,24H,5,12-14H2,1-3H3/q+1/t21-/m1/s1
InChIKeyWYWSUPMZUZXHEX-OAQYLSRUSA-N
XLogP3.78
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (3S)-1-(2,3-dimethylphenyl)-3-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The IUPAC name of (3S)-1-(2,3-dimethylphenyl)-3-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (CID 7066978) is (3S)-1-(2,3-dimethylphenyl)-3-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol.
What is the SMILES notation for (3S)-1-(2,3-dimethylphenyl)-3-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The canonical SMILES for (3S)-1-(2,3-dimethylphenyl)-3-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is Cc1ccc([C@]2(O)CN(c3cccc(C)c3C)C3=[N+]2CCCS3)cc1.
What is the InChIKey of (3S)-1-(2,3-dimethylphenyl)-3-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The InChIKey is WYWSUPMZUZXHEX-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H25N2OS/c1-15-8-10-18(11-9-15)21(24)14-22(20-23(21)12-5-13-25-20)19-7-4-6-16(2)17(19)3/h4,6-11,24H,5,12-14H2,1-3H3/q+1/t21-/m1/s1.
What are the key properties of (3S)-1-(2,3-dimethylphenyl)-3-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
(3S)-1-(2,3-dimethylphenyl)-3-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol has a molecular weight of 353.51 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,3-dimethylphenyl)-3-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is sourced from PubChem (CID 7066978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).