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

C19H19Cl2N2OS+ — CID 4682231

IUPAC3-(2,4-dichlorophenyl)-1-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESCc1ccc(N2CC(O)(c3ccc(Cl)cc3Cl)[N+]3=C2SCCC3)cc1
InChIInChI=1S/C19H19Cl2N2OS/c1-13-3-6-15(7-4-13)22-12-19(24,23-9-2-10-25-18(22)23)16-8-5-14(20)11-17(16)21/h3-8,11,24H,2,9-10,12H2,1H3/q+1
InChIKeyXREWPQOUPJHFCM-UHFFFAOYSA-N
MW394.35 g/mol
LogP4.47
Rot. Bonds2

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

3-(2,4-dichlorophenyl)-1-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (PubChem CID 4682231) has the molecular formula C19H19Cl2N2OS+ and a molecular weight of 394.35 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-1-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-1-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
PubChem CID4682231
Molecular FormulaC19H19Cl2N2OS+
Molecular Weight394.35 g/mol
Exact Mass393.06
IUPAC Name3-(2,4-dichlorophenyl)-1-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESCc1ccc(N2CC(O)(c3ccc(Cl)cc3Cl)[N+]3=C2SCCC3)cc1
InChIInChI=1S/C19H19Cl2N2OS/c1-13-3-6-15(7-4-13)22-12-19(24,23-9-2-10-25-18(22)23)16-8-5-14(20)11-17(16)21/h3-8,11,24H,2,9-10,12H2,1H3/q+1
InChIKeyXREWPQOUPJHFCM-UHFFFAOYSA-N
XLogP4.47
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 54.47
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 3-(2,4-dichlorophenyl)-1-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The IUPAC name of 3-(2,4-dichlorophenyl)-1-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (CID 4682231) is 3-(2,4-dichlorophenyl)-1-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-1-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The canonical SMILES for 3-(2,4-dichlorophenyl)-1-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is Cc1ccc(N2CC(O)(c3ccc(Cl)cc3Cl)[N+]3=C2SCCC3)cc1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-1-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The InChIKey is XREWPQOUPJHFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N2OS/c1-13-3-6-15(7-4-13)22-12-19(24,23-9-2-10-25-18(22)23)16-8-5-14(20)11-17(16)21/h3-8,11,24H,2,9-10,12H2,1H3/q+1.
What are the key properties of 3-(2,4-dichlorophenyl)-1-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
3-(2,4-dichlorophenyl)-1-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol has a molecular weight of 394.35 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-1-(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is sourced from PubChem (CID 4682231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).