(3S)-3-(4-tert-butylphenyl)-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol

C22H27N2OS+ — CID 2259372

IUPAC(3S)-3-(4-tert-butylphenyl)-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESCC(C)(C)c1ccc([C@]2(O)CN(c3ccccc3)C3=[N+]2CCCS3)cc1
InChIInChI=1S/C22H27N2OS/c1-21(2,3)17-10-12-18(13-11-17)22(25)16-23(19-8-5-4-6-9-19)20-24(22)14-7-15-26-20/h4-6,8-13,25H,7,14-16H2,1-3H3/q+1/t22-/m1/s1
InChIKeySMJWXKQIYYPURB-JOCHJYFZSA-N
MW367.54 g/mol
LogP4.15
Rot. Bonds2

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

(3S)-3-(4-tert-butylphenyl)-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (PubChem CID 2259372) has the molecular formula C22H27N2OS+ and a molecular weight of 367.54 g/mol. Its IUPAC name is (3S)-3-(4-tert-butylphenyl)-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol.

Molecular Properties

Compound Name(3S)-3-(4-tert-butylphenyl)-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
PubChem CID2259372
Molecular FormulaC22H27N2OS+
Molecular Weight367.54 g/mol
Exact Mass367.18
IUPAC Name(3S)-3-(4-tert-butylphenyl)-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESCC(C)(C)c1ccc([C@]2(O)CN(c3ccccc3)C3=[N+]2CCCS3)cc1
InChIInChI=1S/C22H27N2OS/c1-21(2,3)17-10-12-18(13-11-17)22(25)16-23(19-8-5-4-6-9-19)20-24(22)14-7-15-26-20/h4-6,8-13,25H,7,14-16H2,1-3H3/q+1/t22-/m1/s1
InChIKeySMJWXKQIYYPURB-JOCHJYFZSA-N
XLogP4.15
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.54
LogP ≤ 54.15
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)-3-(4-tert-butylphenyl)-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The IUPAC name of (3S)-3-(4-tert-butylphenyl)-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (CID 2259372) is (3S)-3-(4-tert-butylphenyl)-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol.
What is the SMILES notation for (3S)-3-(4-tert-butylphenyl)-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The canonical SMILES for (3S)-3-(4-tert-butylphenyl)-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is CC(C)(C)c1ccc([C@]2(O)CN(c3ccccc3)C3=[N+]2CCCS3)cc1.
What is the InChIKey of (3S)-3-(4-tert-butylphenyl)-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The InChIKey is SMJWXKQIYYPURB-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H27N2OS/c1-21(2,3)17-10-12-18(13-11-17)22(25)16-23(19-8-5-4-6-9-19)20-24(22)14-7-15-26-20/h4-6,8-13,25H,7,14-16H2,1-3H3/q+1/t22-/m1/s1.
What are the key properties of (3S)-3-(4-tert-butylphenyl)-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
(3S)-3-(4-tert-butylphenyl)-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol has a molecular weight of 367.54 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-tert-butylphenyl)-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is sourced from PubChem (CID 2259372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).