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

C21H25N2O2S+ — CID 2342114

IUPAC(2S)-1-(2-methoxy-5-methylphenyl)-2-(4-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol
SMILESCOc1ccc(C)cc1N1C2=[N+](CCCS2)C[C@@]1(O)c1ccc(C)cc1
InChIInChI=1S/C21H25N2O2S/c1-15-5-8-17(9-6-15)21(24)14-22-11-4-12-26-20(22)23(21)18-13-16(2)7-10-19(18)25-3/h5-10,13,24H,4,11-12,14H2,1-3H3/q+1/t21-/m1/s1
InChIKeyIFURUHVDTXMKIG-OAQYLSRUSA-N
MW369.51 g/mol
LogP3.48
Rot. Bonds3

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

(2S)-1-(2-methoxy-5-methylphenyl)-2-(4-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol (PubChem CID 2342114) has the molecular formula C21H25N2O2S+ and a molecular weight of 369.51 g/mol. Its IUPAC name is (2S)-1-(2-methoxy-5-methylphenyl)-2-(4-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol.

Molecular Properties

Compound Name(2S)-1-(2-methoxy-5-methylphenyl)-2-(4-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol
PubChem CID2342114
Molecular FormulaC21H25N2O2S+
Molecular Weight369.51 g/mol
Exact Mass369.16
IUPAC Name(2S)-1-(2-methoxy-5-methylphenyl)-2-(4-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol
SMILESCOc1ccc(C)cc1N1C2=[N+](CCCS2)C[C@@]1(O)c1ccc(C)cc1
InChIInChI=1S/C21H25N2O2S/c1-15-5-8-17(9-6-15)21(24)14-22-11-4-12-26-20(22)23(21)18-13-16(2)7-10-19(18)25-3/h5-10,13,24H,4,11-12,14H2,1-3H3/q+1/t21-/m1/s1
InChIKeyIFURUHVDTXMKIG-OAQYLSRUSA-N
XLogP3.48
TPSA35.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(4-fluorophenyl)-1-(2-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol
CID 2345228
1-(4-tert-butylphenyl)-2-phenyl-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol
CID 5139971
1-(2-methoxyphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 4550405
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenyl-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol
CID 980176
3-(3,4-dimethoxyphenyl)-1-(2-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 4146373
(2R)-2-(4-bromophenyl)-1-(2-methoxyphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 25273713
1-(2-methoxy-5-methylphenyl)-4-methylpiperazine
CID 20811370
(3R)-1-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 7030904
4-(aminomethyl)-1-(2-methoxy-5-methylphenyl)piperidin-4-ol
CID 82297536
3-[4-(difluoromethoxy)phenyl]-1-(2,5-dimethoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol bromide
CID 18553093
(2R)-2-[2-(difluoromethoxy)phenyl]-1-phenyl-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol
CID 40598309
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-methoxy-5-methylphenyl)-2-(4-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol?
The IUPAC name of (2S)-1-(2-methoxy-5-methylphenyl)-2-(4-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol (CID 2342114) is (2S)-1-(2-methoxy-5-methylphenyl)-2-(4-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol.
What is the SMILES notation for (2S)-1-(2-methoxy-5-methylphenyl)-2-(4-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol?
The canonical SMILES for (2S)-1-(2-methoxy-5-methylphenyl)-2-(4-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol is COc1ccc(C)cc1N1C2=[N+](CCCS2)C[C@@]1(O)c1ccc(C)cc1.
What is the InChIKey of (2S)-1-(2-methoxy-5-methylphenyl)-2-(4-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol?
The InChIKey is IFURUHVDTXMKIG-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H25N2O2S/c1-15-5-8-17(9-6-15)21(24)14-22-11-4-12-26-20(22)23(21)18-13-16(2)7-10-19(18)25-3/h5-10,13,24H,4,11-12,14H2,1-3H3/q+1/t21-/m1/s1.
What are the key properties of (2S)-1-(2-methoxy-5-methylphenyl)-2-(4-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol?
(2S)-1-(2-methoxy-5-methylphenyl)-2-(4-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol has a molecular weight of 369.51 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-methoxy-5-methylphenyl)-2-(4-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol is sourced from PubChem (CID 2342114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).