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

C20H21F2N2O2S+ — CID 4105987

IUPAC3-[4-(difluoromethoxy)phenyl]-1-(3-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESCc1cccc(N2CC(O)(c3ccc(OC(F)F)cc3)[N+]3=C2SCCC3)c1
InChIInChI=1S/C20H21F2N2O2S/c1-14-4-2-5-16(12-14)23-13-20(25,24-10-3-11-27-19(23)24)15-6-8-17(9-7-15)26-18(21)22/h2,4-9,12,18,25H,3,10-11,13H2,1H3/q+1
InChIKeyBIGITDJCOHJDSV-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.77
Rot. Bonds4

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

3-[4-(difluoromethoxy)phenyl]-1-(3-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (PubChem CID 4105987) has the molecular formula C20H21F2N2O2S+ and a molecular weight of 391.46 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)phenyl]-1-(3-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)phenyl]-1-(3-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
PubChem CID4105987
Molecular FormulaC20H21F2N2O2S+
Molecular Weight391.46 g/mol
Exact Mass391.13
IUPAC Name3-[4-(difluoromethoxy)phenyl]-1-(3-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
SMILESCc1cccc(N2CC(O)(c3ccc(OC(F)F)cc3)[N+]3=C2SCCC3)c1
InChIInChI=1S/C20H21F2N2O2S/c1-14-4-2-5-16(12-14)23-13-20(25,24-10-3-11-27-19(23)24)15-6-8-17(9-7-15)26-18(21)22/h2,4-9,12,18,25H,3,10-11,13H2,1H3/q+1
InChIKeyBIGITDJCOHJDSV-UHFFFAOYSA-N
XLogP3.77
TPSA35.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.77
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-(3-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The IUPAC name of 3-[4-(difluoromethoxy)phenyl]-1-(3-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol (CID 4105987) is 3-[4-(difluoromethoxy)phenyl]-1-(3-methylphenyl)-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-(3-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The canonical SMILES for 3-[4-(difluoromethoxy)phenyl]-1-(3-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is Cc1cccc(N2CC(O)(c3ccc(OC(F)F)cc3)[N+]3=C2SCCC3)c1.
What is the InChIKey of 3-[4-(difluoromethoxy)phenyl]-1-(3-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
The InChIKey is BIGITDJCOHJDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N2O2S/c1-14-4-2-5-16(12-14)23-13-20(25,24-10-3-11-27-19(23)24)15-6-8-17(9-7-15)26-18(21)22/h2,4-9,12,18,25H,3,10-11,13H2,1H3/q+1.
What are the key properties of 3-[4-(difluoromethoxy)phenyl]-1-(3-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol?
3-[4-(difluoromethoxy)phenyl]-1-(3-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol has a molecular weight of 391.46 g/mol, XLogP of 3.77, 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-(3-methylphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol is sourced from PubChem (CID 4105987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).