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

C19H19F2N2O2S+ — CID 3440830

IUPAC3-[4-(difluoromethoxy)phenyl]-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESOC1(c2ccc(OC(F)F)cc2)CN(c2ccccc2)C2=[N+]1CCCS2
InChIInChI=1S/C19H19F2N2O2S/c20-17(21)25-16-9-7-14(8-10-16)19(24)13-22(15-5-2-1-3-6-15)18-23(19)11-4-12-26-18/h1-3,5-10,17,24H,4,11-13H2/q+1
InChIKeyCWKKPPADRMBSBL-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.46
Rot. Bonds4

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

3-[4-(difluoromethoxy)phenyl]-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (PubChem CID 3440830) has the molecular formula C19H19F2N2O2S+ and a molecular weight of 377.44 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)phenyl]-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)phenyl]-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
PubChem CID3440830
Molecular FormulaC19H19F2N2O2S+
Molecular Weight377.44 g/mol
Exact Mass377.11
IUPAC Name3-[4-(difluoromethoxy)phenyl]-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESOC1(c2ccc(OC(F)F)cc2)CN(c2ccccc2)C2=[N+]1CCCS2
InChIInChI=1S/C19H19F2N2O2S/c20-17(21)25-16-9-7-14(8-10-16)19(24)13-22(15-5-2-1-3-6-15)18-23(19)11-4-12-26-18/h1-3,5-10,17,24H,4,11-13H2/q+1
InChIKeyCWKKPPADRMBSBL-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': '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-[4-(difluoromethoxy)phenyl]-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The IUPAC name of 3-[4-(difluoromethoxy)phenyl]-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (CID 3440830) is 3-[4-(difluoromethoxy)phenyl]-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol.
What is the SMILES notation for 3-[4-(difluoromethoxy)phenyl]-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The canonical SMILES for 3-[4-(difluoromethoxy)phenyl]-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is OC1(c2ccc(OC(F)F)cc2)CN(c2ccccc2)C2=[N+]1CCCS2.
What is the InChIKey of 3-[4-(difluoromethoxy)phenyl]-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The InChIKey is CWKKPPADRMBSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N2O2S/c20-17(21)25-16-9-7-14(8-10-16)19(24)13-22(15-5-2-1-3-6-15)18-23(19)11-4-12-26-18/h1-3,5-10,17,24H,4,11-13H2/q+1.
What are the key properties of 3-[4-(difluoromethoxy)phenyl]-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
3-[4-(difluoromethoxy)phenyl]-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-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 3-[4-(difluoromethoxy)phenyl]-1-phenyl-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is sourced from PubChem (CID 3440830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).