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

C20H23N2OS+ — CID 7066972

IUPAC(3S)-1,3-bis(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESCc1ccc(N2C[C@@](O)(c3ccc(C)cc3)[N+]3=C2SCCC3)cc1
InChIInChI=1S/C20H23N2OS/c1-15-4-8-17(9-5-15)20(23)14-21(18-10-6-16(2)7-11-18)19-22(20)12-3-13-24-19/h4-11,23H,3,12-14H2,1-2H3/q+1/t20-/m1/s1
InChIKeyQNHHNEQVPUQQFA-HXUWFJFHSA-N
MW339.48 g/mol
LogP3.47
Rot. Bonds2

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

(3S)-1,3-bis(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (PubChem CID 7066972) has the molecular formula C20H23N2OS+ and a molecular weight of 339.48 g/mol. Its IUPAC name is (3S)-1,3-bis(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol.

Molecular Properties

Compound Name(3S)-1,3-bis(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
PubChem CID7066972
Molecular FormulaC20H23N2OS+
Molecular Weight339.48 g/mol
Exact Mass339.15
IUPAC Name(3S)-1,3-bis(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESCc1ccc(N2C[C@@](O)(c3ccc(C)cc3)[N+]3=C2SCCC3)cc1
InChIInChI=1S/C20H23N2OS/c1-15-4-8-17(9-5-15)20(23)14-21(18-10-6-16(2)7-11-18)19-22(20)12-3-13-24-19/h4-11,23H,3,12-14H2,1-2H3/q+1/t20-/m1/s1
InChIKeyQNHHNEQVPUQQFA-HXUWFJFHSA-N
XLogP3.47
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.47
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 (3S)-1,3-bis(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The IUPAC name of (3S)-1,3-bis(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (CID 7066972) is (3S)-1,3-bis(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol.
What is the SMILES notation for (3S)-1,3-bis(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The canonical SMILES for (3S)-1,3-bis(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is Cc1ccc(N2C[C@@](O)(c3ccc(C)cc3)[N+]3=C2SCCC3)cc1.
What is the InChIKey of (3S)-1,3-bis(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The InChIKey is QNHHNEQVPUQQFA-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H23N2OS/c1-15-4-8-17(9-5-15)20(23)14-21(18-10-6-16(2)7-11-18)19-22(20)12-3-13-24-19/h4-11,23H,3,12-14H2,1-2H3/q+1/t20-/m1/s1.
What are the key properties of (3S)-1,3-bis(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
(3S)-1,3-bis(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol has a molecular weight of 339.48 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,3-bis(4-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is sourced from PubChem (CID 7066972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).