1-(2,2-difluoroethyl)-5,6-dimethyl-3-(2-methylphenyl)-2,2-dioxothieno[2,3-c]thiazin-4-ol

C17H17F2NO3S2 — CID 87068128

IUPAC1-(2,2-difluoroethyl)-5,6-dimethyl-3-(2-methylphenyl)-2,2-dioxothieno[2,3-c]thiazin-4-ol
SMILESCc1ccccc1C1=C(O)c2c(sc(C)c2C)N(CC(F)F)S1(=O)=O
InChIInChI=1S/C17H17F2NO3S2/c1-9-6-4-5-7-12(9)16-15(21)14-10(2)11(3)24-17(14)20(8-13(18)19)25(16,22)23/h4-7,13,21H,8H2,1-3H3
InChIKeyXQEJZBIPMKOOKY-UHFFFAOYSA-N
MW385.46 g/mol
LogP4.47
Rot. Bonds3

About 1-(2,2-difluoroethyl)-5,6-dimethyl-3-(2-methylphenyl)-2,2-dioxothieno[2,3-c]thiazin-4-ol

1-(2,2-difluoroethyl)-5,6-dimethyl-3-(2-methylphenyl)-2,2-dioxothieno[2,3-c]thiazin-4-ol (PubChem CID 87068128) has the molecular formula C17H17F2NO3S2 and a molecular weight of 385.46 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-5,6-dimethyl-3-(2-methylphenyl)-2,2-dioxothieno[2,3-c]thiazin-4-ol.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-5,6-dimethyl-3-(2-methylphenyl)-2,2-dioxothieno[2,3-c]thiazin-4-ol
PubChem CID87068128
Molecular FormulaC17H17F2NO3S2
Molecular Weight385.46 g/mol
Exact Mass385.06
IUPAC Name1-(2,2-difluoroethyl)-5,6-dimethyl-3-(2-methylphenyl)-2,2-dioxothieno[2,3-c]thiazin-4-ol
SMILESCc1ccccc1C1=C(O)c2c(sc(C)c2C)N(CC(F)F)S1(=O)=O
InChIInChI=1S/C17H17F2NO3S2/c1-9-6-4-5-7-12(9)16-15(21)14-10(2)11(3)24-17(14)20(8-13(18)19)25(16,22)23/h4-7,13,21H,8H2,1-3H3
InChIKeyXQEJZBIPMKOOKY-UHFFFAOYSA-N
XLogP4.47
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-5,6-dimethyl-3-(2-methylphenyl)-2,2-dioxothieno[2,3-c]thiazin-4-ol?
The IUPAC name of 1-(2,2-difluoroethyl)-5,6-dimethyl-3-(2-methylphenyl)-2,2-dioxothieno[2,3-c]thiazin-4-ol (CID 87068128) is 1-(2,2-difluoroethyl)-5,6-dimethyl-3-(2-methylphenyl)-2,2-dioxothieno[2,3-c]thiazin-4-ol.
What is the SMILES notation for 1-(2,2-difluoroethyl)-5,6-dimethyl-3-(2-methylphenyl)-2,2-dioxothieno[2,3-c]thiazin-4-ol?
The canonical SMILES for 1-(2,2-difluoroethyl)-5,6-dimethyl-3-(2-methylphenyl)-2,2-dioxothieno[2,3-c]thiazin-4-ol is Cc1ccccc1C1=C(O)c2c(sc(C)c2C)N(CC(F)F)S1(=O)=O.
What is the InChIKey of 1-(2,2-difluoroethyl)-5,6-dimethyl-3-(2-methylphenyl)-2,2-dioxothieno[2,3-c]thiazin-4-ol?
The InChIKey is XQEJZBIPMKOOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2NO3S2/c1-9-6-4-5-7-12(9)16-15(21)14-10(2)11(3)24-17(14)20(8-13(18)19)25(16,22)23/h4-7,13,21H,8H2,1-3H3.
What are the key properties of 1-(2,2-difluoroethyl)-5,6-dimethyl-3-(2-methylphenyl)-2,2-dioxothieno[2,3-c]thiazin-4-ol?
1-(2,2-difluoroethyl)-5,6-dimethyl-3-(2-methylphenyl)-2,2-dioxothieno[2,3-c]thiazin-4-ol has a molecular weight of 385.46 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-5,6-dimethyl-3-(2-methylphenyl)-2,2-dioxothieno[2,3-c]thiazin-4-ol is sourced from PubChem (CID 87068128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).