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

C19H19F2N2O2S+ — CID 3275333

IUPAC2-[4-(difluoromethoxy)phenyl]-1-phenyl-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol
SMILESOC1(c2ccc(OC(F)F)cc2)C[N+]2=C(SCCC2)N1c1ccccc1
InChIInChI=1S/C19H19F2N2O2S/c20-17(21)25-16-9-7-14(8-10-16)19(24)13-22-11-4-12-26-18(22)23(19)15-5-2-1-3-6-15/h1-3,5-10,17,24H,4,11-13H2/q+1
InChIKeyQHTJHGJGXUXZCX-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.46
Rot. Bonds4

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

2-[4-(difluoromethoxy)phenyl]-1-phenyl-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol (PubChem CID 3275333) has the molecular formula C19H19F2N2O2S+ and a molecular weight of 377.44 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)phenyl]-1-phenyl-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)phenyl]-1-phenyl-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol
PubChem CID3275333
Molecular FormulaC19H19F2N2O2S+
Molecular Weight377.44 g/mol
Exact Mass377.11
IUPAC Name2-[4-(difluoromethoxy)phenyl]-1-phenyl-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol
SMILESOC1(c2ccc(OC(F)F)cc2)C[N+]2=C(SCCC2)N1c1ccccc1
InChIInChI=1S/C19H19F2N2O2S/c20-17(21)25-16-9-7-14(8-10-16)19(24)13-22-11-4-12-26-18(22)23(19)15-5-2-1-3-6-15/h1-3,5-10,17,24H,4,11-13H2/q+1
InChIKeyQHTJHGJGXUXZCX-UHFFFAOYSA-N
XLogP3.46
TPSA35.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.46
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)phenyl]-1-phenyl-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol?
The IUPAC name of 2-[4-(difluoromethoxy)phenyl]-1-phenyl-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol (CID 3275333) is 2-[4-(difluoromethoxy)phenyl]-1-phenyl-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol.
What is the SMILES notation for 2-[4-(difluoromethoxy)phenyl]-1-phenyl-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol?
The canonical SMILES for 2-[4-(difluoromethoxy)phenyl]-1-phenyl-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol is OC1(c2ccc(OC(F)F)cc2)C[N+]2=C(SCCC2)N1c1ccccc1.
What is the InChIKey of 2-[4-(difluoromethoxy)phenyl]-1-phenyl-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol?
The InChIKey is QHTJHGJGXUXZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N2O2S/c20-17(21)25-16-9-7-14(8-10-16)19(24)13-22-11-4-12-26-18(22)23(19)15-5-2-1-3-6-15/h1-3,5-10,17,24H,4,11-13H2/q+1.
What are the key properties of 2-[4-(difluoromethoxy)phenyl]-1-phenyl-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol?
2-[4-(difluoromethoxy)phenyl]-1-phenyl-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol has a molecular weight of 377.44 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)phenyl]-1-phenyl-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol is sourced from PubChem (CID 3275333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).