1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-7-ol

C17H14F2N4O4S — CID 176762471

IUPAC1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-7-ol
SMILESO=S1(=O)CCc2ccc(O)cc2N1Cc1ccc(-c2nnc(C(F)F)o2)cn1
InChIInChI=1S/C17H14F2N4O4S/c18-15(19)17-22-21-16(27-17)11-1-3-12(20-8-11)9-23-14-7-13(24)4-2-10(14)5-6-28(23,25)26/h1-4,7-8,15,24H,5-6,9H2
InChIKeyQLYJNSUYTYVZBG-UHFFFAOYSA-N
MW408.39 g/mol
LogP2.67
Rot. Bonds4

About 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-7-ol

1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-7-ol (PubChem CID 176762471) has the molecular formula C17H14F2N4O4S and a molecular weight of 408.39 g/mol. Its IUPAC name is 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-7-ol.

Molecular Properties

Compound Name1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-7-ol
PubChem CID176762471
Molecular FormulaC17H14F2N4O4S
Molecular Weight408.39 g/mol
Exact Mass408.07
IUPAC Name1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-7-ol
SMILESO=S1(=O)CCc2ccc(O)cc2N1Cc1ccc(-c2nnc(C(F)F)o2)cn1
InChIInChI=1S/C17H14F2N4O4S/c18-15(19)17-22-21-16(27-17)11-1-3-12(20-8-11)9-23-14-7-13(24)4-2-10(14)5-6-28(23,25)26/h1-4,7-8,15,24H,5-6,9H2
InChIKeyQLYJNSUYTYVZBG-UHFFFAOYSA-N
XLogP2.67
TPSA109.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-7-ol?
The IUPAC name of 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-7-ol (CID 176762471) is 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-7-ol.
What is the SMILES notation for 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-7-ol?
The canonical SMILES for 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-7-ol is O=S1(=O)CCc2ccc(O)cc2N1Cc1ccc(-c2nnc(C(F)F)o2)cn1.
What is the InChIKey of 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-7-ol?
The InChIKey is QLYJNSUYTYVZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N4O4S/c18-15(19)17-22-21-16(27-17)11-1-3-12(20-8-11)9-23-14-7-13(24)4-2-10(14)5-6-28(23,25)26/h1-4,7-8,15,24H,5-6,9H2.
What are the key properties of 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-7-ol?
1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-7-ol has a molecular weight of 408.39 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-7-ol is sourced from PubChem (CID 176762471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).